(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate

C18H16ClNO3 — CID 8802146

IUPAC(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H16ClNO3/c1-11-4-5-13(6-12(11)2)9-17(21)23-18-15(19)7-14(10-20)8-16(18)22-3/h4-8H,9H2,1-3H3
InChIKeyKDJFNBQBCSSTAS-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.99
Rot. Bonds4

About (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate

(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate (PubChem CID 8802146) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
PubChem CID8802146
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H16ClNO3/c1-11-4-5-13(6-12(11)2)9-17(21)23-18-15(19)7-14(10-20)8-16(18)22-3/h4-8H,9H2,1-3H3
InChIKeyKDJFNBQBCSSTAS-UHFFFAOYSA-N
XLogP3.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
CID 4816204
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
CID 8802232
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate (CID 8802146) is (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate is COc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The InChIKey is KDJFNBQBCSSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-4-5-13(6-12(11)2)9-17(21)23-18-15(19)7-14(10-20)8-16(18)22-3/h4-8H,9H2,1-3H3.
What are the key properties of (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate has a molecular weight of 329.78 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).