1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid

C28H25ClO8 — CID 91330057

About 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid

1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 91330057) has the molecular formula C28H25ClO8 and a molecular weight of 524.95 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 91330057
• Molecular Formula: C28H25ClO8
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.12
• IUPAC Name: 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(O)(C(=O)O)C(Oc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C28H25ClO8/c29-16-15-22(18-7-3-1-4-8-18)24(19-9-5-2-6-10-19)20-11-13-21(14-12-20)37-25(26(32)33)28(36,27(34)35)17-23(30)31/h1-14,25,36H,15-17H2,(H,30,31)(H,32,33)(H,34,35)
• InChIKey: CAOYPWVWFOCHPS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 91330057) is 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(Oc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)O.

What is the InChIKey of 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is CAOYPWVWFOCHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClO8/c29-16-15-22(18-7-3-1-4-8-18)24(19-9-5-2-6-10-19)20-11-13-21(14-12-20)37-25(26(32)33)28(36,27(34)35)17-23(30)31/h1-14,25,36H,15-17H2,(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid?

1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 524.95 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91330057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).