(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C26H22BrClN2O2 — CID 126234330

About (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126234330) has the molecular formula C26H22BrClN2O2 and a molecular weight of 509.83 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126234330
• Molecular Formula: C26H22BrClN2O2
• Molecular Weight: 509.83 g/mol
• Exact Mass: 508.06
• IUPAC Name: (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H22BrClN2O2/c27-23-15-21(16-24(28)25(23)32-18-20-10-5-2-6-11-20)14-22(17-29)26(31)30-13-7-12-19-8-3-1-4-9-19/h1-6,8-11,14-16H,7,12-13,18H2,(H,30,31)/b22-14-
• InChIKey: UOAMRSWWFCGYIW-HMAPJEAMSA-N
• XLogP: 6.34
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126234330) is (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1)C(=O)NCCCc1ccccc1.

What is the InChIKey of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is UOAMRSWWFCGYIW-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H22BrClN2O2/c27-23-15-21(16-24(28)25(23)32-18-20-10-5-2-6-11-20)14-22(17-29)26(31)30-13-7-12-19-8-3-1-4-9-19/h1-6,8-11,14-16H,7,12-13,18H2,(H,30,31)/b22-14-.

What are the key properties of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 509.83 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126234330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).