4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide

C33H32Cl2N4O4 — CID 22112974

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (PubChem CID 22112974) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
• PubChem CID: 22112974
• Molecular Formula: C33H32Cl2N4O4
• Molecular Weight: 619.55 g/mol
• Exact Mass: 618.18
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C33H32Cl2N4O4/c1-5-38(3)33(42)24-14-10-22(11-15-24)12-18-29(40)36-19-30(41)39(4)27-17-16-26(34)25(31(27)35)20-43-28-8-6-7-23-13-9-21(2)37-32(23)28/h6-18H,5,19-20H2,1-4H3,(H,36,40)/b18-12+
• InChIKey: WBJPJQXJGXOYDV-LDADJPATSA-N
• XLogP: 6.31
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (CID 22112974) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.

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

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?

The InChIKey is WBJPJQXJGXOYDV-LDADJPATSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-5-38(3)33(42)24-14-10-22(11-15-24)12-18-29(40)36-19-30(41)39(4)27-17-16-26(34)25(31(27)35)20-43-28-8-6-7-23-13-9-21(2)37-32(23)28/h6-18H,5,19-20H2,1-4H3,(H,36,40)/b18-12+.

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

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide has a molecular weight of 619.55 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 22112974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).