(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate

C16H14Cl2O2 — CID 19221005

IUPAC(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
SMILESCc1cc(Cl)ccc1OC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2O2/c1-11-10-14(18)7-8-15(11)20-16(19)9-4-12-2-5-13(17)6-3-12/h2-3,5-8,10H,4,9H2,1H3
InChIKeyGZWOQAVOADJUDB-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.84
Rot. Bonds4

About (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate

(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate (PubChem CID 19221005) has the molecular formula C16H14Cl2O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
PubChem CID19221005
Molecular FormulaC16H14Cl2O2
Molecular Weight309.19 g/mol
Exact Mass308.04
IUPAC Name(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
SMILESCc1cc(Cl)ccc1OC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2O2/c1-11-10-14(18)7-8-15(11)20-16(19)9-4-12-2-5-13(17)6-3-12/h2-3,5-8,10H,4,9H2,1H3
InChIKeyGZWOQAVOADJUDB-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.84
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

5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 43038692
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 19172651
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219
2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174422255

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate (CID 19221005) is (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate is Cc1cc(Cl)ccc1OC(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate?
The InChIKey is GZWOQAVOADJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2/c1-11-10-14(18)7-8-15(11)20-16(19)9-4-12-2-5-13(17)6-3-12/h2-3,5-8,10H,4,9H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate?
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate has a molecular weight of 309.19 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 19221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).