2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid

C19H21ClO4 — CID 175656623

IUPAC2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
SMILESCc1cc(OCCCOc2ccc(CC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C19H21ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-3-8-23-16-6-4-15(5-7-16)12-18(21)22/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyZSIIHQIEBVWPCX-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.43
Rot. Bonds8

About 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid

2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid (PubChem CID 175656623) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
PubChem CID175656623
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
SMILESCc1cc(OCCCOc2ccc(CC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C19H21ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-3-8-23-16-6-4-15(5-7-16)12-18(21)22/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyZSIIHQIEBVWPCX-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic 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-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)acetamide
CID 113103060
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787
2-(4-pent-3-ynoxyphenyl)acetic acid
CID 104804047
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958111
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid (CID 175656623) is 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid is Cc1cc(OCCCOc2ccc(CC(=O)O)cc2)cc(C)c1Cl.
What is the InChIKey of 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid?
The InChIKey is ZSIIHQIEBVWPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-3-8-23-16-6-4-15(5-7-16)12-18(21)22/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid?
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid has a molecular weight of 348.83 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 175656623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).