(E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid

C30H26F2N2O2 — CID 129105045

About (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 129105045) has the molecular formula C30H26F2N2O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid
• PubChem CID: 129105045
• Molecular Formula: C30H26F2N2O2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.20
• IUPAC Name: (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid
• SMILES: [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(c1ccccc1)c1cc(F)cc(/C=C/C(=O)O)c1
• InChI: InChI=1S/C30H26F2N2O2/c1-33(2)26-13-11-22(12-14-26)23-9-10-24(29(32)18-23)20-34(27-6-4-3-5-7-27)28-17-21(8-15-30(35)36)16-25(31)19-28/h3-19H,20H2,1-2H3,(H,35,36)/b15-8+/i20D
• InChIKey: DEVWBEWRMSMQNI-CNGCJGAMSA-N
• XLogP: 7.13
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	7.13
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-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid (CID 129105045) is (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(c1ccccc1)c1cc(F)cc(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid?

The InChIKey is DEVWBEWRMSMQNI-CNGCJGAMSA-N. The full InChI is InChI=1S/C30H26F2N2O2/c1-33(2)26-13-11-22(12-14-26)23-9-10-24(29(32)18-23)20-34(27-6-4-3-5-7-27)28-17-21(8-15-30(35)36)16-25(31)19-28/h3-19H,20H2,1-2H3,(H,35,36)/b15-8+/i20D.

What are the key properties of (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid?

(E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 485.55 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]anilino)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 129105045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).