[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate

C22H17ClO4 — CID 172567177

IUPAC[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
SMILESO=C(Cc1ccccc1OC(=O)c1ccccc1)OC(Cl)c1ccccc1
InChIInChI=1S/C22H17ClO4/c23-21(16-9-3-1-4-10-16)27-20(24)15-18-13-7-8-14-19(18)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2
InChIKeyCXZHROMNUGVMCW-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.93
Rot. Bonds6

About [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate

[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate (PubChem CID 172567177) has the molecular formula C22H17ClO4 and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
PubChem CID172567177
Molecular FormulaC22H17ClO4
Molecular Weight380.83 g/mol
Exact Mass380.08
IUPAC Name[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
SMILESO=C(Cc1ccccc1OC(=O)c1ccccc1)OC(Cl)c1ccccc1
InChIInChI=1S/C22H17ClO4/c23-21(16-9-3-1-4-10-16)27-20(24)15-18-13-7-8-14-19(18)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2
InChIKeyCXZHROMNUGVMCW-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate?
The IUPAC name of [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate (CID 172567177) is [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate.
What is the SMILES notation for [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate?
The canonical SMILES for [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate is O=C(Cc1ccccc1OC(=O)c1ccccc1)OC(Cl)c1ccccc1.
What is the InChIKey of [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate?
The InChIKey is CXZHROMNUGVMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4/c23-21(16-9-3-1-4-10-16)27-20(24)15-18-13-7-8-14-19(18)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2.
What are the key properties of [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate?
[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate has a molecular weight of 380.83 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate is sourced from PubChem (CID 172567177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).