(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide

C27H29N3O5 — CID 126198634

About (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126198634) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
• PubChem CID: 126198634
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
• SMILES: C=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H29N3O5/c1-3-8-21-13-20(14-22(17-28)27(31)29-23-10-5-6-11-23)16-25(34-4-2)26(21)35-18-19-9-7-12-24(15-19)30(32)33/h3,7,9,12-16,23H,1,4-6,8,10-11,18H2,2H3,(H,29,31)/b22-14-
• InChIKey: WVZFBZBBPSSTQP-HMAPJEAMSA-N
• XLogP: 5.27
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide (CID 126198634) is (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?

The InChIKey is WVZFBZBBPSSTQP-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-8-21-13-20(14-22(17-28)27(31)29-23-10-5-6-11-23)16-25(34-4-2)26(21)35-18-19-9-7-12-24(15-19)30(32)33/h3,7,9,12-16,23H,1,4-6,8,10-11,18H2,2H3,(H,29,31)/b22-14-.

What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?

(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126198634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).