(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate

C16H14Cl2O2 — CID 2470853

IUPAC(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
SMILESCc1ccc(C)c(OC(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2O2/c1-10-3-4-11(2)15(7-10)20-16(19)9-12-5-6-13(17)14(18)8-12/h3-8H,9H2,1-2H3
InChIKeyNNDRNVVYTVPOSW-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.76
Rot. Bonds3

About (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate

(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate (PubChem CID 2470853) has the molecular formula C16H14Cl2O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
PubChem CID2470853
Molecular FormulaC16H14Cl2O2
Molecular Weight309.19 g/mol
Exact Mass308.04
IUPAC Name(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
SMILESCc1ccc(C)c(OC(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2O2/c1-10-3-4-11(2)15(7-10)20-16(19)9-12-5-6-13(17)14(18)8-12/h3-8H,9H2,1-2H3
InChIKeyNNDRNVVYTVPOSW-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 55417635
2-(3,4-dichlorophenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 2434922
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate
CID 15608392
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725051
(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 26239434
(2-chloro-5-methylphenyl) pentanoate
CID 78780315

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate (CID 2470853) is (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate is Cc1ccc(C)c(OC(=O)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate?
The InChIKey is NNDRNVVYTVPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2/c1-10-3-4-11(2)15(7-10)20-16(19)9-12-5-6-13(17)14(18)8-12/h3-8H,9H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate?
(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate has a molecular weight of 309.19 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 2470853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).