2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid

C33H34ClN3O5 — CID 155004214

About 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid

2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid (PubChem CID 155004214) has the molecular formula C33H34ClN3O5 and a molecular weight of 588.10 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid
• PubChem CID: 155004214
• Molecular Formula: C33H34ClN3O5
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid
• SMILES: C=C(/C(=C\C=C/Cl)c1nc2cc(OC)c(OC)cc2[nH]1)c1ccc(C(=O)N[C@H](CCC)C2C=CC=CC2)cc1C(=O)O
• InChI: InChI=1S/C33H34ClN3O5/c1-5-10-26(21-11-7-6-8-12-21)37-32(38)22-14-15-23(25(17-22)33(39)40)20(2)24(13-9-16-34)31-35-27-18-29(41-3)30(42-4)19-28(27)36-31/h6-9,11,13-19,21,26H,2,5,10,12H2,1,3-4H3,(H,35,36)(H,37,38)(H,39,40)/b16-9-,24-13+/t21?,26-/m1/s1
• InChIKey: YXLOZFWVHLCJQQ-JRWUOTROSA-N
• XLogP: 7.16
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid (CID 155004214) is 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid is C=C(/C(=C\C=C/Cl)c1nc2cc(OC)c(OC)cc2[nH]1)c1ccc(C(=O)N[C@H](CCC)C2C=CC=CC2)cc1C(=O)O.

What is the InChIKey of 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid?

The InChIKey is YXLOZFWVHLCJQQ-JRWUOTROSA-N. The full InChI is InChI=1S/C33H34ClN3O5/c1-5-10-26(21-11-7-6-8-12-21)37-32(38)22-14-15-23(25(17-22)33(39)40)20(2)24(13-9-16-34)31-35-27-18-29(41-3)30(42-4)19-28(27)36-31/h6-9,11,13-19,21,26H,2,5,10,12H2,1,3-4H3,(H,35,36)(H,37,38)(H,39,40)/b16-9-,24-13+/t21?,26-/m1/s1.

What are the key properties of 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid?

2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid has a molecular weight of 588.10 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155004214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).