(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C26H22ClFN2O3 — CID 29039274

About (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 29039274) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 29039274
• Molecular Formula: C26H22ClFN2O3
• Molecular Weight: 464.92 g/mol
• Exact Mass: 464.13
• IUPAC Name: (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: COc1cccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H22ClFN2O3/c1-17(18-8-4-3-5-9-18)30-26(31)20(15-29)14-19-10-6-13-24(32-2)25(19)33-16-21-22(27)11-7-12-23(21)28/h3-14,17H,16H2,1-2H3,(H,30,31)/b20-14-/t17-/m0/s1
• InChIKey: SNQOODNORRWWLJ-PNWWAVQQSA-N
• XLogP: 5.85
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 29039274) is (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1OCc1c(F)cccc1Cl.

What is the InChIKey of (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is SNQOODNORRWWLJ-PNWWAVQQSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c1-17(18-8-4-3-5-9-18)30-26(31)20(15-29)14-19-10-6-13-24(32-2)25(19)33-16-21-22(27)11-7-12-23(21)28/h3-14,17H,16H2,1-2H3,(H,30,31)/b20-14-/t17-/m0/s1.

What are the key properties of (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 464.92 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 29039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).