3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid

C23H25ClO6 — CID 142671532

About 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid

3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid (PubChem CID 142671532) has the molecular formula C23H25ClO6 and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid
• PubChem CID: 142671532
• Molecular Formula: C23H25ClO6
• Molecular Weight: 432.90 g/mol
• Exact Mass: 432.13
• IUPAC Name: 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid
• SMILES: CC(CC(=O)O)Oc1cc(O)c(C(C)(C)C)cc1/C=C/C(=O)c1ccc(Cl)cc1O
• InChI: InChI=1S/C23H25ClO6/c1-13(9-22(28)29)30-21-12-20(27)17(23(2,3)4)10-14(21)5-8-18(25)16-7-6-15(24)11-19(16)26/h5-8,10-13,26-27H,9H2,1-4H3,(H,28,29)/b8-5+
• InChIKey: YVTYFSYJVDJMHF-VMPITWQZSA-N
• XLogP: 5.19
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.90
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid?

The IUPAC name of 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid (CID 142671532) is 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid.

What is the SMILES notation for 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid?

The canonical SMILES for 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid is CC(CC(=O)O)Oc1cc(O)c(C(C)(C)C)cc1/C=C/C(=O)c1ccc(Cl)cc1O.

What is the InChIKey of 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid?

The InChIKey is YVTYFSYJVDJMHF-VMPITWQZSA-N. The full InChI is InChI=1S/C23H25ClO6/c1-13(9-22(28)29)30-21-12-20(27)17(23(2,3)4)10-14(21)5-8-18(25)16-7-6-15(24)11-19(16)26/h5-8,10-13,26-27H,9H2,1-4H3,(H,28,29)/b8-5+.

What are the key properties of 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid?

3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid has a molecular weight of 432.90 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid is sourced from PubChem (CID 142671532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).