(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C25H29ClN2O3 — CID 126226825

About (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126226825) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126226825
• Molecular Formula: C25H29ClN2O3
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.19
• IUPAC Name: (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Cl)c1O[C@H](C)CC
• InChI: InChI=1S/C25H29ClN2O3/c1-4-18(3)31-24-22(26)15-20(16-23(24)30-5-2)14-21(17-27)25(29)28-13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14-16,18H,4-5,9,12-13H2,1-3H3,(H,28,29)/b21-14-/t18-/m1/s1
• InChIKey: CLHRIVKTICRMGL-MKYLKIGJSA-N
• XLogP: 5.57
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126226825) is (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Cl)c1O[C@H](C)CC.

What is the InChIKey of (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is CLHRIVKTICRMGL-MKYLKIGJSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-4-18(3)31-24-22(26)15-20(16-23(24)30-5-2)14-21(17-27)25(29)28-13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14-16,18H,4-5,9,12-13H2,1-3H3,(H,28,29)/b21-14-/t18-/m1/s1.

What are the key properties of (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 440.97 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).