(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C30H29N3O3 — CID 118367862

About (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367862) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 118367862
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc5nc[nH]c5c4)cc3)CCCCC2)c1
• InChI: InChI=1S/C30H29N3O3/c34-28(35)14-9-21-5-4-6-25(17-21)33-29(36)30(15-2-1-3-16-30)19-22-7-10-23(11-8-22)24-12-13-26-27(18-24)32-20-31-26/h4-14,17-18,20H,1-3,15-16,19H2,(H,31,32)(H,33,36)(H,34,35)/b14-9+
• InChIKey: CHPHWMRLWMLUOK-NTEUORMPSA-N
• XLogP: 6.46
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 118367862) is (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc5nc[nH]c5c4)cc3)CCCCC2)c1.

What is the InChIKey of (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is CHPHWMRLWMLUOK-NTEUORMPSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-28(35)14-9-21-5-4-6-25(17-21)33-29(36)30(15-2-1-3-16-30)19-22-7-10-23(11-8-22)24-12-13-26-27(18-24)32-20-31-26/h4-14,17-18,20H,1-3,15-16,19H2,(H,31,32)(H,33,36)(H,34,35)/b14-9+.

What are the key properties of (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).