2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid

C20H21ClO4 — CID 66743783

IUPAC2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C
InChIInChI=1S/C20H21ClO4/c1-4-20(5-2,18(22)23)19(24)25-17-12-15(10-9-13(17)3)14-7-6-8-16(21)11-14/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyYACWTDYMJYZAKY-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.11
Rot. Bonds6

About 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid

2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid (PubChem CID 66743783) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
PubChem CID66743783
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C
InChIInChI=1S/C20H21ClO4/c1-4-20(5-2,18(22)23)19(24)25-17-12-15(10-9-13(17)3)14-7-6-8-16(21)11-14/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyYACWTDYMJYZAKY-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic 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-[4-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
CID 66808837
2-[4-(3-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 10236331
5-(3-chlorophenyl)-2-methylbenzoyl chloride
CID 90329291
(5-chloro-2-methylphenyl) propanoate
CID 131155608
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate
CID 23381831
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
4-[[5-(3-chlorophenyl)-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
CID 78319440
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
3-[[5-(3-chlorophenyl)-2-methylbenzoyl]amino]-4-methylbenzoic acid
CID 78319505
[5-(3-chlorophenyl)-2-methylphenyl]methanamine
CID 115038622

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid (CID 66743783) is 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C.
What is the InChIKey of 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid?
The InChIKey is YACWTDYMJYZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-4-20(5-2,18(22)23)19(24)25-17-12-15(10-9-13(17)3)14-7-6-8-16(21)11-14/h6-12H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid?
2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid has a molecular weight of 360.84 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid is sourced from PubChem (CID 66743783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).