(4-chlorophenyl) 2-(3-methylphenoxy)acetate

C15H13ClO3 — CID 833499

IUPAC(4-chlorophenyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClO3/c1-11-3-2-4-14(9-11)18-10-15(17)19-13-7-5-12(16)6-8-13/h2-9H,10H2,1H3
InChIKeySKKMURHUNFVROZ-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.63
Rot. Bonds4

About (4-chlorophenyl) 2-(3-methylphenoxy)acetate

(4-chlorophenyl) 2-(3-methylphenoxy)acetate (PubChem CID 833499) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(3-methylphenoxy)acetate
PubChem CID833499
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name(4-chlorophenyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClO3/c1-11-3-2-4-14(9-11)18-10-15(17)19-13-7-5-12(16)6-8-13/h2-9H,10H2,1H3
InChIKeySKKMURHUNFVROZ-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Clofibrate
CID 2796
Mecoprop
CID 7153
(4-chloro-2-Methylphenoxy)acetic acid
CID 7204
Mecoprop-P
CID 185588
Simfibrate
CID 5217
MCPA-sodium
CID 2724048
Methyl 2-((4'-chloro(1,1'-biphenyl)-4-yl)oxy)-2-methylpropanoate
CID 30602
MCPA-2-ethylhexyl
CID 93128
Mecoprop-potassium
CID 23684575
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
CID 33540
Beclobrate
CID 51348
MCPA methyl ester
CID 17089

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(3-methylphenoxy)acetate?
The IUPAC name of (4-chlorophenyl) 2-(3-methylphenoxy)acetate (CID 833499) is (4-chlorophenyl) 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (4-chlorophenyl) 2-(3-methylphenoxy)acetate?
The canonical SMILES for (4-chlorophenyl) 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl) 2-(3-methylphenoxy)acetate?
The InChIKey is SKKMURHUNFVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-11-3-2-4-14(9-11)18-10-15(17)19-13-7-5-12(16)6-8-13/h2-9H,10H2,1H3.
What are the key properties of (4-chlorophenyl) 2-(3-methylphenoxy)acetate?
(4-chlorophenyl) 2-(3-methylphenoxy)acetate has a molecular weight of 276.72 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 833499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).