4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid

C27H23BrN2O4 — CID 126227665

About 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 126227665) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126227665
• Molecular Formula: C27H23BrN2O4
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.08
• IUPAC Name: 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
• SMILES: N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H23BrN2O4/c28-24-16-21(10-13-25(24)34-18-20-8-11-22(12-9-20)27(32)33)15-23(17-29)26(31)30-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16H,4,7,14,18H2,(H,30,31)(H,32,33)/b23-15-
• InChIKey: QTENYEZRAQYEFX-HAHDFKILSA-N
• XLogP: 5.38
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid (CID 126227665) is 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid is N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)C(=O)NCCCc1ccccc1.

What is the InChIKey of 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?

The InChIKey is QTENYEZRAQYEFX-HAHDFKILSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c28-24-16-21(10-13-25(24)34-18-20-8-11-22(12-9-20)27(32)33)15-23(17-29)26(31)30-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16H,4,7,14,18H2,(H,30,31)(H,32,33)/b23-15-.

What are the key properties of 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 519.40 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126227665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).