4-[dichloro(phenyl)methyl]benzoic acid

C14H10Cl2O2 — CID 57006403

IUPAC4-[dichloro(phenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cl)(Cl)c2ccccc2)cc1
InChIInChI=1S/C14H10Cl2O2/c15-14(16,11-4-2-1-3-5-11)12-8-6-10(7-9-12)13(17)18/h1-9H,(H,17,18)
InChIKeyZOJFMKVEIXVIJU-UHFFFAOYSA-N
MW281.14 g/mol
LogP4.06
Rot. Bonds3

About 4-[dichloro(phenyl)methyl]benzoic acid

4-[dichloro(phenyl)methyl]benzoic acid (PubChem CID 57006403) has the molecular formula C14H10Cl2O2 and a molecular weight of 281.14 g/mol. Its IUPAC name is 4-[dichloro(phenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[dichloro(phenyl)methyl]benzoic acid
PubChem CID57006403
Molecular FormulaC14H10Cl2O2
Molecular Weight281.14 g/mol
Exact Mass280.01
IUPAC Name4-[dichloro(phenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cl)(Cl)c2ccccc2)cc1
InChIInChI=1S/C14H10Cl2O2/c15-14(16,11-4-2-1-3-5-11)12-8-6-10(7-9-12)13(17)18/h1-9H,(H,17,18)
InChIKeyZOJFMKVEIXVIJU-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[dichloro(phenyl)methyl]benzoic 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-[chloro(diphenyl)methyl]phenyl]-phenylmethanone
CID 12666774
terephthalic acid
CID 160582437
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
Lithium benzoate, 99%
CID 57451198
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of 4-[dichloro(phenyl)methyl]benzoic acid?
The IUPAC name of 4-[dichloro(phenyl)methyl]benzoic acid (CID 57006403) is 4-[dichloro(phenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[dichloro(phenyl)methyl]benzoic acid?
The canonical SMILES for 4-[dichloro(phenyl)methyl]benzoic acid is O=C(O)c1ccc(C(Cl)(Cl)c2ccccc2)cc1.
What is the InChIKey of 4-[dichloro(phenyl)methyl]benzoic acid?
The InChIKey is ZOJFMKVEIXVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2/c15-14(16,11-4-2-1-3-5-11)12-8-6-10(7-9-12)13(17)18/h1-9H,(H,17,18).
What are the key properties of 4-[dichloro(phenyl)methyl]benzoic acid?
4-[dichloro(phenyl)methyl]benzoic acid has a molecular weight of 281.14 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(phenyl)methyl]benzoic acid is sourced from PubChem (CID 57006403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).