2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide

C48H37N3O — CID 58058801

About 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide

2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide (PubChem CID 58058801) has the molecular formula C48H37N3O and a molecular weight of 671.84 g/mol. Its IUPAC name is 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide
• PubChem CID: 58058801
• Molecular Formula: C48H37N3O
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.29
• IUPAC Name: 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C48H37N3O/c1-34(2)48(52)49-39-26-32-43(33-27-39)51(47-21-11-15-38-13-7-9-19-45(38)47)42-30-24-36(25-31-42)35-22-28-41(29-23-35)50(40-16-4-3-5-17-40)46-20-10-14-37-12-6-8-18-44(37)46/h3-33H,1H2,2H3,(H,49,52)
• InChIKey: UTULROHUHOLPRI-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	13.11
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 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide (CID 58058801) is 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide?

The InChIKey is UTULROHUHOLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3O/c1-34(2)48(52)49-39-26-32-43(33-27-39)51(47-21-11-15-38-13-7-9-19-45(38)47)42-30-24-36(25-31-42)35-22-28-41(29-23-35)50(40-16-4-3-5-17-40)46-20-10-14-37-12-6-8-18-44(37)46/h3-33H,1H2,2H3,(H,49,52).

What are the key properties of 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide?

2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide has a molecular weight of 671.84 g/mol, XLogP of 13.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 58058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).