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

C31H26F2N2O3 — CID 135310349

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

(E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 135310349) has the molecular formula C31H26F2N2O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 135310349
• Molecular Formula: C31H26F2N2O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid
• SMILES: CN(C)c1ccc(-c2ccc(CN(C(=O)c3ccc(F)c(F)c3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C31H26F2N2O3/c1-34(2)26-14-11-24(12-15-26)23-9-6-22(7-10-23)20-35(31(38)25-13-16-28(32)29(33)19-25)27-5-3-4-21(18-27)8-17-30(36)37/h3-19H,20H2,1-2H3,(H,36,37)/b17-8+
• InChIKey: XCUOHSCBGRXGFV-CAOOACKPSA-N
• XLogP: 6.64
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
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-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 135310349) is (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)c3ccc(F)c(F)c3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1.

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

The InChIKey is XCUOHSCBGRXGFV-CAOOACKPSA-N. The full InChI is InChI=1S/C31H26F2N2O3/c1-34(2)26-14-11-24(12-15-26)23-9-6-22(7-10-23)20-35(31(38)25-13-16-28(32)29(33)19-25)27-5-3-4-21(18-27)8-17-30(36)37/h3-19H,20H2,1-2H3,(H,36,37)/b17-8+.

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

(E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 512.56 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).