(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate

C21H17ClO3 — CID 7901065

IUPAC(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
SMILESCc1ccc(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClO3/c1-15-6-12-18(13-7-15)25-21(23)19-4-2-3-5-20(19)24-14-16-8-10-17(22)11-9-16/h2-13H,14H2,1H3
InChIKeyQNOOYRMVFJSIQO-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.45
Rot. Bonds5

About (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate

(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 7901065) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
PubChem CID7901065
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
SMILESCc1ccc(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClO3/c1-15-6-12-18(13-7-15)25-21(23)19-4-2-3-5-20(19)24-14-16-8-10-17(22)11-9-16/h2-13H,14H2,1H3
InChIKeyQNOOYRMVFJSIQO-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.45
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

ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
2-[(4-methylphenyl)methoxy]benzoyl chloride
CID 46779704
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060610
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 4012182
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5165137
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060148
[1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 55390087

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate (CID 7901065) is (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate is Cc1ccc(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is QNOOYRMVFJSIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-15-6-12-18(13-7-15)25-21(23)19-4-2-3-5-20(19)24-14-16-8-10-17(22)11-9-16/h2-13H,14H2,1H3.
What are the key properties of (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate?
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 352.82 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 7901065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).