Erastin

C₃₀H₃₁ClN₄O₄CAS 571203-78-6547.05 g/mol

Open in Covalent MOL file

Amide Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₃₀H₃₁ClN₄O₄
Molar mass: 547.05 g/mol
Exact mass: 546.2034 Da
logP: 4.72Crippen estimate
Polar surface area: 76.9 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

571203-78-6

SMILES

CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

InChIKey

BKQFRNYHFIQEKN-UHFFFAOYSA-N

InChI

InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3

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Names and synonyms

1 names

2-[1-[4-[2-(4-Chlorophenoxy)acetyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4(3H)-quinazolinone

Work with Erastin

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

Fipexide34161-24-535 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook