(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

C29H28N2O3 — CID 126234395

About (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126234395) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126234395
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C29H28N2O3/c1-4-11-25-16-23(18-27(33-3)28(25)34-20-22-12-7-5-8-13-22)17-26(19-30)29(32)31-21(2)24-14-9-6-10-15-24/h4-10,12-18,21H,1,11,20H2,2-3H3,(H,31,32)/b26-17-/t21-/m1/s1
• InChIKey: VVBZLBLMAKUETD-XOASYVKCSA-N
• XLogP: 5.79
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.79
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126234395) is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OC)c1OCc1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is VVBZLBLMAKUETD-XOASYVKCSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-11-25-16-23(18-27(33-3)28(25)34-20-22-12-7-5-8-13-22)17-26(19-30)29(32)31-21(2)24-14-9-6-10-15-24/h4-10,12-18,21H,1,11,20H2,2-3H3,(H,31,32)/b26-17-/t21-/m1/s1.

What are the key properties of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 452.55 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126234395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).