(E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride

C31H29Cl3N4O4 — CID 22113392

About (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride

(E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride (PubChem CID 22113392) has the molecular formula C31H29Cl3N4O4 and a molecular weight of 627.96 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride
• PubChem CID: 22113392
• Molecular Formula: C31H29Cl3N4O4
• Molecular Weight: 627.96 g/mol
• Exact Mass: 626.13
• IUPAC Name: (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
• InChI: InChI=1S/C31H28Cl2N4O4.ClH/c1-19-7-11-22-5-4-6-27(31(22)35-19)41-18-24-25(32)14-15-26(30(24)33)37(3)29(40)17-34-28(39)16-10-21-8-12-23(13-9-21)36-20(2)38;/h4-16H,17-18H2,1-3H3,(H,34,39)(H,36,38);1H/b16-10+
• InChIKey: OEZSQGWLJRHUDT-QFHYWFJHSA-N
• XLogP: 6.60
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.96
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride (CID 22113392) is (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl.

What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The InChIKey is OEZSQGWLJRHUDT-QFHYWFJHSA-N. The full InChI is InChI=1S/C31H28Cl2N4O4.ClH/c1-19-7-11-22-5-4-6-27(31(22)35-19)41-18-24-25(32)14-15-26(30(24)33)37(3)29(40)17-34-28(39)16-10-21-8-12-23(13-9-21)36-20(2)38;/h4-16H,17-18H2,1-3H3,(H,34,39)(H,36,38);1H/b16-10+;.

What are the key properties of (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

(E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride has a molecular weight of 627.96 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 22113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).