[4-(chloromethyl)phenyl] 2-acetyloxybenzoate

C16H13ClO4 — CID 10859700

IUPAC[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc(CCl)cc1
InChIInChI=1S/C16H13ClO4/c1-11(18)20-15-5-3-2-4-14(15)16(19)21-13-8-6-12(10-17)7-9-13/h2-9H,10H2,1H3
InChIKeyHPVHLAMKCLTACJ-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.57
Rot. Bonds4

About [4-(chloromethyl)phenyl] 2-acetyloxybenzoate

[4-(chloromethyl)phenyl] 2-acetyloxybenzoate (PubChem CID 10859700) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
PubChem CID10859700
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc(CCl)cc1
InChIInChI=1S/C16H13ClO4/c1-11(18)20-15-5-3-2-4-14(15)16(19)21-13-8-6-12(10-17)7-9-13/h2-9H,10H2,1H3
InChIKeyHPVHLAMKCLTACJ-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.57
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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Related Compounds

2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
[4-[[2-(diethylamino)acetyl]amino]phenyl] 2-acetyloxybenzoate
CID 54503874
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
phenyl 4-(chloromethyl)benzoate
CID 592795
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621
[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
CID 1353855

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl] 2-acetyloxybenzoate?
The IUPAC name of [4-(chloromethyl)phenyl] 2-acetyloxybenzoate (CID 10859700) is [4-(chloromethyl)phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [4-(chloromethyl)phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [4-(chloromethyl)phenyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCl)cc1.
What is the InChIKey of [4-(chloromethyl)phenyl] 2-acetyloxybenzoate?
The InChIKey is HPVHLAMKCLTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-11(18)20-15-5-3-2-4-14(15)16(19)21-13-8-6-12(10-17)7-9-13/h2-9H,10H2,1H3.
What are the key properties of [4-(chloromethyl)phenyl] 2-acetyloxybenzoate?
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate has a molecular weight of 304.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 10859700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).