4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C31H31Cl2N5O5 — CID 10627732

About 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 10627732) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
• PubChem CID: 10627732
• Molecular Formula: C31H31Cl2N5O5
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.17
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
• SMILES: COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccc2n1C
• InChI: InChI=1S/C31H31Cl2N5O5/c1-36(2)30(41)20-12-9-19(10-13-20)11-16-26(39)34-17-27(40)37(3)23-15-14-22(32)21(28(23)33)18-43-25-8-6-7-24-29(25)35-31(42-5)38(24)4/h6-16H,17-18H2,1-5H3,(H,34,39)/b16-11+
• InChIKey: AZGZSEGUTUYBMW-LFIBNONCSA-N
• XLogP: 4.96
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 10627732) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccc2n1C.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?

The InChIKey is AZGZSEGUTUYBMW-LFIBNONCSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c1-36(2)30(41)20-12-9-19(10-13-20)11-16-26(39)34-17-27(40)37(3)23-15-14-22(32)21(28(23)33)18-43-25-8-6-7-24-29(25)35-31(42-5)38(24)4/h6-16H,17-18H2,1-5H3,(H,34,39)/b16-11+.

What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?

4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 624.53 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 10627732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).