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

C28H25Cl2N5O6 — CID 21254645

About 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid

5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 21254645) has the molecular formula C28H25Cl2N5O6 and a molecular weight of 598.44 g/mol. Its IUPAC name is 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
• PubChem CID: 21254645
• Molecular Formula: C28H25Cl2N5O6
• Molecular Weight: 598.44 g/mol
• Exact Mass: 597.12
• IUPAC Name: 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
• SMILES: COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)O)nc4)c3Cl)cccc2n1C
• InChI: InChI=1S/C28H25Cl2N5O6/c1-34(24(37)14-32-23(36)12-8-16-7-10-19(27(38)39)31-13-16)20-11-9-18(29)17(25(20)30)15-41-22-6-4-5-21-26(22)33-28(40-3)35(21)2/h4-13H,14-15H2,1-3H3,(H,32,36)(H,38,39)/b12-8+
• InChIKey: FPYGTKIYBQACNK-XYOKQWHBSA-N
• XLogP: 4.35
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (CID 21254645) is 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)O)nc4)c3Cl)cccc2n1C.

What is the InChIKey of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?

The InChIKey is FPYGTKIYBQACNK-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H25Cl2N5O6/c1-34(24(37)14-32-23(36)12-8-16-7-10-19(27(38)39)31-13-16)20-11-9-18(29)17(25(20)30)15-41-22-6-4-5-21-26(22)33-28(40-3)35(21)2/h4-13H,14-15H2,1-3H3,(H,32,36)(H,38,39)/b12-8+.

What are the key properties of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?

5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 598.44 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21254645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).