trans-3-Benzyloxy-4-methoxy-beta-nitrostyrene

C₁₆H₁₅NO₄CAS 63909-29-5285.30 g/mol

Open in Covalent MOL file

Alkene Ether Nitro

Properties

Molecular formula: C₁₆H₁₅NO₄
Molar mass: 285.30 g/mol
Exact mass: 285.1001 Da
logP: 3.52Crippen estimate
Polar surface area: 61.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63909-29-5

SMILES

COC1=C(C=C(C=C1)/C=C/[N+](=O)[O-])OCC2=CC=CC=C2

InChIKey

JNMKPRLNICRRIV-MDZDMXLPSA-N

InChI

InChI=1S/C16H15NO4/c1-20-15-8-7-13(9-10-17(18)19)11-16(15)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-9+

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Work with trans-3-Benzyloxy-4-methoxy-beta-nitrostyrene

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

3,4-Dimethoxy-B-nitrostyrene4230-93-770 % similar 3-(Benzyloxy)-4-methoxybenzaldehyde6346-05-063 % similar 5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-360 % similar Benzyl isoeugenol120-11-659 % similar 2-Methoxy-4-((E)-2-nitrovinyl)phenol6178-42-358 % similar 4-(Benzyloxy)-3-methoxybenzaldehyde2426-87-156 % similar 4-Benzyloxy-3-methoxycinnamic acid7152-95-654 % similar 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(2R,3S)-N-Benzoyl-3-phenylisoserine132201-33-3 (R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid17609-52-8 Z-Phg-oh53990-33-3 Coumarin 34355804-65-4 4-Benzyloxy-3-methoxy-omega-nitrostyrene63909-38-6 Dihydroavenanthramide D697235-49-7

Elsewhere

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