3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid

C37H31NO2 — CID 123770908

About 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid

3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid (PubChem CID 123770908) has the molecular formula C37H31NO2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
• PubChem CID: 123770908
• Molecular Formula: C37H31NO2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(C=CC(=O)O)cc3)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C37H31NO2/c1-27-8-17-31(18-9-27)36(32-19-10-28(2)11-20-32)26-30-14-23-35(24-15-30)38(33-6-4-3-5-7-33)34-21-12-29(13-22-34)16-25-37(39)40/h3-26H,1-2H3,(H,39,40)
• InChIKey: JOAVIZXVZRLUTJ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid (CID 123770908) is 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid is Cc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(C=CC(=O)O)cc3)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid?

The InChIKey is JOAVIZXVZRLUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO2/c1-27-8-17-31(18-9-27)36(32-19-10-28(2)11-20-32)26-30-14-23-35(24-15-30)38(33-6-4-3-5-7-33)34-21-12-29(13-22-34)16-25-37(39)40/h3-26H,1-2H3,(H,39,40).

What are the key properties of 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid?

3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid has a molecular weight of 521.66 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 123770908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).