2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid

C18H19ClO4 — CID 175656787

IUPAC2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C18H19ClO4/c1-11-4-5-15(18(20)21)16(8-11)23-7-6-22-14-9-12(2)17(19)13(3)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,20,21)
InChIKeyPJTNHWNRJZSYNA-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.42
Rot. Bonds6

About 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid

2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid (PubChem CID 175656787) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
PubChem CID175656787
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C18H19ClO4/c1-11-4-5-15(18(20)21)16(8-11)23-7-6-22-14-9-12(2)17(19)13(3)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,20,21)
InChIKeyPJTNHWNRJZSYNA-UHFFFAOYSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic 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-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39438979
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid (CID 175656787) is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCCOc2cc(C)c(Cl)c(C)c2)c1.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
The InChIKey is PJTNHWNRJZSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-11-4-5-15(18(20)21)16(8-11)23-7-6-22-14-9-12(2)17(19)13(3)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid?
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid has a molecular weight of 334.80 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 175656787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).