4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid

C24H31ClO4 — CID 10387333

IUPAC4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-6-24(7-2,17-10-8-16(9-11-17)22(27)28)18-12-13-20(19(25)14-18)29-15-21(26)23(3,4)5/h8-14,21,26H,6-7,15H2,1-5H3,(H,27,28)
InChIKeyVXWMDFKPQFENMG-UHFFFAOYSA-N
MW418.96 g/mol
LogP5.93
Rot. Bonds8

About 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid

4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid (PubChem CID 10387333) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
PubChem CID10387333
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-6-24(7-2,17-10-8-16(9-11-17)22(27)28)18-12-13-20(19(25)14-18)29-15-21(26)23(3,4)5/h8-14,21,26H,6-7,15H2,1-5H3,(H,27,28)
InChIKeyVXWMDFKPQFENMG-UHFFFAOYSA-N
XLogP5.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid?
The IUPAC name of 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid (CID 10387333) is 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid is CCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid?
The InChIKey is VXWMDFKPQFENMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-6-24(7-2,17-10-8-16(9-11-17)22(27)28)18-12-13-20(19(25)14-18)29-15-21(26)23(3,4)5/h8-14,21,26H,6-7,15H2,1-5H3,(H,27,28).
What are the key properties of 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid?
4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid has a molecular weight of 418.96 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid is sourced from PubChem (CID 10387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).