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

C30H29BrN2O3 — CID 126235523

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

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126235523) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126235523
• Molecular Formula: C30H29BrN2O3
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.14
• IUPAC Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H29BrN2O3/c1-4-9-25-16-23(17-26(19-32)30(34)33-21(3)24-10-7-6-8-11-24)18-28(35-5-2)29(25)36-20-22-12-14-27(31)15-13-22/h4,6-8,10-18,21H,1,5,9,20H2,2-3H3,(H,33,34)/b26-17-/t21-/m1/s1
• InChIKey: NJDFEXMTVHNXMN-XOASYVKCSA-N
• XLogP: 6.94
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	6.94
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)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126235523) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1.

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

The InChIKey is NJDFEXMTVHNXMN-XOASYVKCSA-N. The full InChI is InChI=1S/C30H29BrN2O3/c1-4-9-25-16-23(17-26(19-32)30(34)33-21(3)24-10-7-6-8-11-24)18-28(35-5-2)29(25)36-20-22-12-14-27(31)15-13-22/h4,6-8,10-18,21H,1,5,9,20H2,2-3H3,(H,33,34)/b26-17-/t21-/m1/s1.

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

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 545.48 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126235523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).