2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid

C27H30ClFN4O4 — CID 155004009

About 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid

2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid (PubChem CID 155004009) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
• PubChem CID: 155004009
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
• SMILES: C=C(c1ccc(C(=O)NCCCN(C)C)cc1C(=O)O)C(C/C=C\Cl)c1nc2cc(OC)c(F)cc2[nH]1
• InChI: InChI=1S/C27H30ClFN4O4/c1-16(18-9-8-17(13-20(18)27(35)36)26(34)30-11-6-12-33(2)3)19(7-5-10-28)25-31-22-14-21(29)24(37-4)15-23(22)32-25/h5,8-10,13-15,19H,1,6-7,11-12H2,2-4H3,(H,30,34)(H,31,32)(H,35,36)/b10-5-
• InChIKey: DSELOEDBMMMWAX-YHYXMXQVSA-N
• XLogP: 5.03
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?

The IUPAC name of 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid (CID 155004009) is 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?

The canonical SMILES for 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid is C=C(c1ccc(C(=O)NCCCN(C)C)cc1C(=O)O)C(C/C=C\Cl)c1nc2cc(OC)c(F)cc2[nH]1.

What is the InChIKey of 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?

The InChIKey is DSELOEDBMMMWAX-YHYXMXQVSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-16(18-9-8-17(13-20(18)27(35)36)26(34)30-11-6-12-33(2)3)19(7-5-10-28)25-31-22-14-21(29)24(37-4)15-23(22)32-25/h5,8-10,13-15,19H,1,6-7,11-12H2,2-4H3,(H,30,34)(H,31,32)(H,35,36)/b10-5-.

What are the key properties of 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?

2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid has a molecular weight of 529.01 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid is sourced from PubChem (CID 155004009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).