(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide

C27H25FN2O3 — CID 126244952

About (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126244952) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126244952
• Molecular Formula: C27H25FN2O3
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.18
• IUPAC Name: (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C27H25FN2O3/c1-32-26-17-21(13-14-25(26)33-19-22-11-5-6-12-24(22)28)16-23(18-29)27(31)30-15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,16-17H,7,10,15,19H2,1H3,(H,30,31)/b23-16-
• InChIKey: FNHMXZGACBNONB-KQWNVCNZSA-N
• XLogP: 5.07
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126244952) is (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1F.

What is the InChIKey of (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is FNHMXZGACBNONB-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-32-26-17-21(13-14-25(26)33-19-22-11-5-6-12-24(22)28)16-23(18-29)27(31)30-15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,16-17H,7,10,15,19H2,1H3,(H,30,31)/b23-16-.

What are the key properties of (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 444.51 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126244952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).