(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C26H22BrFN2O3 — CID 126249163

About (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126249163) has the molecular formula C26H22BrFN2O3 and a molecular weight of 509.38 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126249163
• Molecular Formula: C26H22BrFN2O3
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.08
• IUPAC Name: (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c(Br)cc1OCc1cccc(F)c1
• InChI: InChI=1S/C26H22BrFN2O3/c1-17(19-8-4-3-5-9-19)30-26(31)21(15-29)12-20-13-24(32-2)25(14-23(20)27)33-16-18-7-6-10-22(28)11-18/h3-14,17H,16H2,1-2H3,(H,30,31)/b21-12-/t17-/m1/s1
• InChIKey: XFLMNZZYPGPSLR-CTPANLQCSA-N
• XLogP: 5.96
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.96
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-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126249163) is (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c(Br)cc1OCc1cccc(F)c1.

What is the InChIKey of (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is XFLMNZZYPGPSLR-CTPANLQCSA-N. The full InChI is InChI=1S/C26H22BrFN2O3/c1-17(19-8-4-3-5-9-19)30-26(31)21(15-29)12-20-13-24(32-2)25(14-23(20)27)33-16-18-7-6-10-22(28)11-18/h3-14,17H,16H2,1-2H3,(H,30,31)/b21-12-/t17-/m1/s1.

What are the key properties of (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 509.38 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126249163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).