(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C32H34N2O4 — CID 145278110

About (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 145278110) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 145278110
• Molecular Formula: C32H34N2O4
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.25
• IUPAC Name: (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCC(=CO)CC3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C32H34N2O4/c1-33(2)29-17-15-27(16-18-29)26-11-6-24(7-12-26)21-34(32(38)28-13-8-25(22-35)9-14-28)30-5-3-4-23(20-30)10-19-31(36)37/h3-7,10-12,15-20,22,28,35H,8-9,13-14,21H2,1-2H3,(H,36,37)/b19-10+,25-22-
• InChIKey: SWZUECQVJGOFIX-OQEZQMKESA-N
• XLogP: 6.68
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 145278110) is (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCC(=CO)CC3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1.

What is the InChIKey of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is SWZUECQVJGOFIX-OQEZQMKESA-N. The full InChI is InChI=1S/C32H34N2O4/c1-33(2)29-17-15-27(16-18-29)26-11-6-24(7-12-26)21-34(32(38)28-13-8-25(22-35)9-14-28)30-5-3-4-23(20-30)10-19-31(36)37/h3-7,10-12,15-20,22,28,35H,8-9,13-14,21H2,1-2H3,(H,36,37)/b19-10+,25-22-.

What are the key properties of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 145278110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).