4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid

C30H41ClO5 — CID 91941140

IUPAC4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C30H41ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-35-28-21-18-25(23-27(28)31)30(34)36-26-19-16-24(17-20-26)29(32)33/h16-21,23H,2-15,22H2,1H3,(H,32,33)
InChIKeyBAIUYUPNNDHTFX-UHFFFAOYSA-N
MW517.11 g/mol
LogP9.12
Rot. Bonds19

About 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid

4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid (PubChem CID 91941140) has the molecular formula C30H41ClO5 and a molecular weight of 517.11 g/mol. Its IUPAC name is 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
PubChem CID91941140
Molecular FormulaC30H41ClO5
Molecular Weight517.11 g/mol
Exact Mass516.26
IUPAC Name4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C30H41ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-35-28-21-18-25(23-27(28)31)30(34)36-26-19-16-24(17-20-26)29(32)33/h16-21,23H,2-15,22H2,1H3,(H,32,33)
InChIKeyBAIUYUPNNDHTFX-UHFFFAOYSA-N
XLogP9.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid?
The IUPAC name of 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid (CID 91941140) is 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid?
The InChIKey is BAIUYUPNNDHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-35-28-21-18-25(23-27(28)31)30(34)36-26-19-16-24(17-20-26)29(32)33/h16-21,23H,2-15,22H2,1H3,(H,32,33).
What are the key properties of 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid?
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid has a molecular weight of 517.11 g/mol, XLogP of 9.12, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 91941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).