4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C31H27Cl2N3O3 — CID 11800992

About 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 11800992) has the molecular formula C31H27Cl2N3O3 and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 11800992
• Molecular Formula: C31H27Cl2N3O3
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.14
• IUPAC Name: 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NC/C=C\c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C31H27Cl2N3O3/c1-20-8-12-23-5-3-7-27(30(23)36-20)39-19-25-26(32)16-15-22(29(25)33)6-4-18-35-28(37)17-11-21-9-13-24(14-10-21)31(38)34-2/h3-17H,18-19H2,1-2H3,(H,34,38)(H,35,37)/b6-4-,17-11+
• InChIKey: HRLBCSJZOFMEKH-BKKLXTLSSA-N
• XLogP: 6.63
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 11800992) is 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC/C=C\c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is HRLBCSJZOFMEKH-BKKLXTLSSA-N. The full InChI is InChI=1S/C31H27Cl2N3O3/c1-20-8-12-23-5-3-7-27(30(23)36-20)39-19-25-26(32)16-15-22(29(25)33)6-4-18-35-28(37)17-11-21-9-13-24(14-10-21)31(38)34-2/h3-17H,18-19H2,1-2H3,(H,34,38)(H,35,37)/b6-4-,17-11+.

What are the key properties of 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 560.48 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[(Z)-3-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]prop-2-enyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 11800992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).