(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

C17H17ClO3 — CID 19167643

IUPAC(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1C
InChIInChI=1S/C17H17ClO3/c1-11-4-5-15(8-12(11)2)21-17(19)10-20-14-6-7-16(18)13(3)9-14/h4-9H,10H2,1-3H3
InChIKeyROJGQOOUSKYQBH-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.25
Rot. Bonds4

About (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 19167643) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID19167643
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1C
InChIInChI=1S/C17H17ClO3/c1-11-4-5-15(8-12(11)2)21-17(19)10-20-14-6-7-16(18)13(3)9-14/h4-9H,10H2,1-3H3
InChIKeyROJGQOOUSKYQBH-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.25
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

(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19179045
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
[3-[(2-chlorobenzoyl)amino]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1355970

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (CID 19167643) is (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is Cc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is ROJGQOOUSKYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-4-5-15(8-12(11)2)21-17(19)10-20-14-6-7-16(18)13(3)9-14/h4-9H,10H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 304.77 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 19167643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).