(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C27H23BrCl2N2O3 — CID 126245342

About (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126245342) has the molecular formula C27H23BrCl2N2O3 and a molecular weight of 574.30 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126245342
• Molecular Formula: C27H23BrCl2N2O3
• Molecular Weight: 574.30 g/mol
• Exact Mass: 572.03
• IUPAC Name: (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H23BrCl2N2O3/c1-3-34-25-12-20(11-21(15-31)27(33)32-17(2)18-7-5-4-6-8-18)23(28)14-26(25)35-16-19-9-10-22(29)13-24(19)30/h4-14,17H,3,16H2,1-2H3,(H,32,33)/b21-11-/t17-/m0/s1
• InChIKey: CFHZWFRSOTXVLB-QREGZJMFSA-N
• XLogP: 7.52
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.30
LogP ≤ 5	7.52
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-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126245342) is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is CFHZWFRSOTXVLB-QREGZJMFSA-N. The full InChI is InChI=1S/C27H23BrCl2N2O3/c1-3-34-25-12-20(11-21(15-31)27(33)32-17(2)18-7-5-4-6-8-18)23(28)14-26(25)35-16-19-9-10-22(29)13-24(19)30/h4-14,17H,3,16H2,1-2H3,(H,32,33)/b21-11-/t17-/m0/s1.

What are the key properties of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 574.30 g/mol, XLogP of 7.52, 9 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-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).