2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid

C26H25ClO4 — CID 21285333

IUPAC2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25ClO4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)26(30)31-22-15-16-23(25(28)29)24(27)17-22/h7-17H,2-6H2,1H3,(H,28,29)
InChIKeyWQPMJIPRBFHWDZ-UHFFFAOYSA-N
MW436.94 g/mol
LogP7.05
Rot. Bonds9

About 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid

2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid (PubChem CID 21285333) has the molecular formula C26H25ClO4 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
PubChem CID21285333
Molecular FormulaC26H25ClO4
Molecular Weight436.94 g/mol
Exact Mass436.14
IUPAC Name2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H25ClO4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)26(30)31-22-15-16-23(25(28)29)24(27)17-22/h7-17H,2-6H2,1H3,(H,28,29)
InChIKeyWQPMJIPRBFHWDZ-UHFFFAOYSA-N
XLogP7.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid?
The IUPAC name of 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid (CID 21285333) is 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid is CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(Cl)c3)cc2)cc1.
What is the InChIKey of 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid?
The InChIKey is WQPMJIPRBFHWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)26(30)31-22-15-16-23(25(28)29)24(27)17-22/h7-17H,2-6H2,1H3,(H,28,29).
What are the key properties of 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid?
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid has a molecular weight of 436.94 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 21285333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).