ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate

C35H31Cl2N5O5 — CID 54281696

About ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate

ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 54281696) has the molecular formula C35H31Cl2N5O5 and a molecular weight of 672.57 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 54281696
• Molecular Formula: C35H31Cl2N5O5
• Molecular Weight: 672.57 g/mol
• Exact Mass: 671.17
• IUPAC Name: ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
• SMILES: CCOC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C35H31Cl2N5O5/c1-4-46-35(45)24-11-8-23(9-12-24)10-15-31(43)39-19-32(44)41(3)28-14-13-27(36)26(33(28)37)20-47-30-7-5-6-25-29(42-17-16-38-21-42)18-22(2)40-34(25)30/h5-18,21H,4,19-20H2,1-3H3,(H,39,43)
• InChIKey: RRFKNAMVDDEXMO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate (CID 54281696) is ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate.

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

The canonical SMILES for ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is RRFKNAMVDDEXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O5/c1-4-46-35(45)24-11-8-23(9-12-24)10-15-31(43)39-19-32(44)41(3)28-14-13-27(36)26(33(28)37)20-47-30-7-5-6-25-29(42-17-16-38-21-42)18-22(2)40-34(25)30/h5-18,21H,4,19-20H2,1-3H3,(H,39,43).

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

ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 672.57 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 54281696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).