(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide

C31H27ClN4O4 — CID 10257108

IUPAC(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
InChIInChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+
InChIKeyLRFPQMIXTRKWGR-RVDMUPIBSA-N
MW555.03 g/mol
LogP5.45
Rot. Bonds9

About (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 10257108) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID10257108
Molecular FormulaC31H27ClN4O4
Molecular Weight555.03 g/mol
Exact Mass554.17
IUPAC Name(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
InChIInChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+
InChIKeyLRFPQMIXTRKWGR-RVDMUPIBSA-N
XLogP5.45
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 10257108) is (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1.
What is the InChIKey of (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is LRFPQMIXTRKWGR-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+.
What are the key properties of (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 555.03 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10257108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).