2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid

C14H7Cl3O4 — CID 151222246

IUPAC2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3O4/c15-9-5-6-10(12(17)11(9)16)21-14(20)8-4-2-1-3-7(8)13(18)19/h1-6H,(H,18,19)
InChIKeyNMNODMWPXLGRHJ-UHFFFAOYSA-N
MW345.57 g/mol
LogP4.56
Rot. Bonds3

About 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid

2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid (PubChem CID 151222246) has the molecular formula C14H7Cl3O4 and a molecular weight of 345.57 g/mol. Its IUPAC name is 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
PubChem CID151222246
Molecular FormulaC14H7Cl3O4
Molecular Weight345.57 g/mol
Exact Mass343.94
IUPAC Name2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3O4/c15-9-5-6-10(12(17)11(9)16)21-14(20)8-4-2-1-3-7(8)13(18)19/h1-6H,(H,18,19)
InChIKeyNMNODMWPXLGRHJ-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(2,3,4-trichlorophenoxy)carbonylbenzoic 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

(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-(5-chloro-2-hydroxybenzoyl)oxybenzoic acid
CID 54253001
2-[(2,6-dichlorophenyl)methoxycarbonyl]benzoic acid
CID 4126924
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid?
The IUPAC name of 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid (CID 151222246) is 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid is O=C(O)c1ccccc1C(=O)Oc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid?
The InChIKey is NMNODMWPXLGRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3O4/c15-9-5-6-10(12(17)11(9)16)21-14(20)8-4-2-1-3-7(8)13(18)19/h1-6H,(H,18,19).
What are the key properties of 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid?
2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid has a molecular weight of 345.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid is sourced from PubChem (CID 151222246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).