(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

C33H31FN2O3 — CID 42859511

About (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 42859511) has the molecular formula C33H31FN2O3 and a molecular weight of 522.62 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 42859511
• Molecular Formula: C33H31FN2O3
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.23
• IUPAC Name: (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(CCNC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)/C=C/c3ccccc3)c2)cc1
• InChI: InChI=1S/C33H31FN2O3/c1-39-31-17-12-26(13-18-31)20-21-35-32(37)23-28-8-5-9-30(22-28)36(24-27-10-15-29(34)16-11-27)33(38)19-14-25-6-3-2-4-7-25/h2-19,22H,20-21,23-24H2,1H3,(H,35,37)/b19-14+
• InChIKey: SGHVLQAQFZPVRA-XMHGGMMESA-N
• XLogP: 5.98
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.98
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)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (CID 42859511) is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is COc1ccc(CCNC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)/C=C/c3ccccc3)c2)cc1.

What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is SGHVLQAQFZPVRA-XMHGGMMESA-N. The full InChI is InChI=1S/C33H31FN2O3/c1-39-31-17-12-26(13-18-31)20-21-35-32(37)23-28-8-5-9-30(22-28)36(24-27-10-15-29(34)16-11-27)33(38)19-14-25-6-3-2-4-7-25/h2-19,22H,20-21,23-24H2,1H3,(H,35,37)/b19-14+.

What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?

(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 522.62 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42859511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).