(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C23H21BrCl2N2O3 — CID 126196071

About (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126196071) has the molecular formula C23H21BrCl2N2O3 and a molecular weight of 524.24 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
• PubChem CID: 126196071
• Molecular Formula: C23H21BrCl2N2O3
• Molecular Weight: 524.24 g/mol
• Exact Mass: 522.01
• IUPAC Name: (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H21BrCl2N2O3/c1-30-21-10-14(8-16(12-27)23(29)28-18-4-2-3-5-18)9-19(24)22(21)31-13-15-6-7-17(25)11-20(15)26/h6-11,18H,2-5,13H2,1H3,(H,28,29)/b16-8-
• InChIKey: UBTPYVJEOXTESM-PXNMLYILSA-N
• XLogP: 6.31
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.24
LogP ≤ 5	6.31
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-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126196071) is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The InChIKey is UBTPYVJEOXTESM-PXNMLYILSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O3/c1-30-21-10-14(8-16(12-27)23(29)28-18-4-2-3-5-18)9-19(24)22(21)31-13-15-6-7-17(25)11-20(15)26/h6-11,18H,2-5,13H2,1H3,(H,28,29)/b16-8-.

What are the key properties of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 524.24 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126196071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).