4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid

C29H23ClO6 — CID 59214929

About 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid (PubChem CID 59214929) has the molecular formula C29H23ClO6 and a molecular weight of 502.95 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid
• PubChem CID: 59214929
• Molecular Formula: C29H23ClO6
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid
• SMILES: O=C(/C=C(\O)c1ccccc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccco1
• InChI: InChI=1S/C29H23ClO6/c30-22-14-12-21(13-15-22)20-10-7-19(8-11-20)9-16-28(29(33)34)36-26-5-2-1-4-23(26)24(31)18-25(32)27-6-3-17-35-27/h1-8,10-15,17-18,28,31H,9,16H2,(H,33,34)/b24-18-
• InChIKey: RPFRODWMVXTZEY-MOHJPFBDSA-N
• XLogP: 6.85
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid (CID 59214929) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid is O=C(/C=C(\O)c1ccccc1OC(CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccco1.

What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid?

The InChIKey is RPFRODWMVXTZEY-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H23ClO6/c30-22-14-12-21(13-15-22)20-10-7-19(8-11-20)9-16-28(29(33)34)36-26-5-2-1-4-23(26)24(31)18-25(32)27-6-3-17-35-27/h1-8,10-15,17-18,28,31H,9,16H2,(H,33,34)/b24-18-.

What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid?

4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid has a molecular weight of 502.95 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 59214929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).