3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol

C16H13Cl5O3 — CID 88507380

IUPAC3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol
SMILESCCc1c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc(Cl)c1C(=O)O.CO
InChIInChI=1S/C15H9Cl5O2.CH4O/c1-2-6-13(15(21)22)12(19)4-8(14(6)20)7-3-10(17)11(18)5-9(7)16;1-2/h3-5H,2H2,1H3,(H,21,22);2H,1H3
InChIKeyDPEXABJBPJIMIL-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.49
Rot. Bonds3

About 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol

3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol (PubChem CID 88507380) has the molecular formula C16H13Cl5O3 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol.

Molecular Properties

Compound Name3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol
PubChem CID88507380
Molecular FormulaC16H13Cl5O3
Molecular Weight430.54 g/mol
Exact Mass427.93
IUPAC Name3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol
SMILESCCc1c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc(Cl)c1C(=O)O.CO
InChIInChI=1S/C15H9Cl5O2.CH4O/c1-2-6-13(15(21)22)12(19)4-8(14(6)20)7-3-10(17)11(18)5-9(7)16;1-2/h3-5H,2H2,1H3,(H,21,22);2H,1H3
InChIKeyDPEXABJBPJIMIL-UHFFFAOYSA-N
XLogP6.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol 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

2,4,6-trichloro-3-(2-methoxyethyl)benzoic acid
CID 175150595
4,6-dichloro-2-ethylpyridine-3-carboxylic acid
CID 122407739
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid
CID 165355288
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
CID 173206138
2-chloro-4-ethyl-6,8-dimethylquinoline-3-carboxylic acid
CID 84639296
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
CID 154490646
3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
CID 106861777
2-chloro-4-methyl-6-propylbenzoic acid
CID 142472953
4,5-diamino-2-chloro-3-ethylbenzoic acid
CID 87283110
3,4-diethyl-2,6-dihydroxybenzoic acid
CID 141390426

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol?
The IUPAC name of 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol (CID 88507380) is 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol.
What is the SMILES notation for 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol?
The canonical SMILES for 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol is CCc1c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc(Cl)c1C(=O)O.CO.
What is the InChIKey of 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol?
The InChIKey is DPEXABJBPJIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl5O2.CH4O/c1-2-6-13(15(21)22)12(19)4-8(14(6)20)7-3-10(17)11(18)5-9(7)16;1-2/h3-5H,2H2,1H3,(H,21,22);2H,1H3.
What are the key properties of 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol?
3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol has a molecular weight of 430.54 g/mol, XLogP of 6.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol is sourced from PubChem (CID 88507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).