(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

C₃₀H₄₀N₂O₅CAS 141645-23-0508.66 g/mol

Open in Covalent MOL file

Ether Ketone Nitro Tertiary amine

Properties

Molecular formula: C₃₀H₄₀N₂O₅
Molar mass: 508.66 g/mol
Exact mass: 508.2937 Da
logP: 7.59Crippen estimate
Polar surface area: 85.8 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 17

Hazards

Danger

H226 Flammable liquid and vaporFlammable liquids
H302 Harmful if swallowedAcute toxicity, oral
H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 606-138-00-3), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P501

Identifiers

CAS number

141645-23-0

SMILES

CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1

InChIKey

YIYARJKYRBMMJG-UHFFFAOYSA-N

InChI

InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran
Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-
(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

Work with (2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone141645-16-169 % similar Dronedarone141626-36-068 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-868 % similar Dronedarone hydrochloride141625-93-665 % similar 1-Butoxy-4-nitrobenzene7244-78-248 % similar Amiodarone1951-25-346 % similar Amiodarone hydrochloride19774-82-445 % similar 2-Butyl-3-(4-hydroxybenzoyl)benzofuran52490-15-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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