(3-acetyloxy-2-chloro-4-phenylphenyl) acetate

C16H13ClO4 — CID 139930381

IUPAC(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
SMILESCC(=O)Oc1ccc(-c2ccccc2)c(OC(C)=O)c1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)20-14-9-8-13(12-6-4-3-5-7-12)16(15(14)17)21-11(2)19/h3-9H,1-2H3
InChIKeyGMXZSAUFICUDKE-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.86
Rot. Bonds3

About (3-acetyloxy-2-chloro-4-phenylphenyl) acetate

(3-acetyloxy-2-chloro-4-phenylphenyl) acetate (PubChem CID 139930381) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (3-acetyloxy-2-chloro-4-phenylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
PubChem CID139930381
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
SMILESCC(=O)Oc1ccc(-c2ccccc2)c(OC(C)=O)c1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)20-14-9-8-13(12-6-4-3-5-7-12)16(15(14)17)21-11(2)19/h3-9H,1-2H3
InChIKeyGMXZSAUFICUDKE-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.86
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-3-phenylphenyl) acetate
CID 54501671
(2,4-diphenylphenyl) acetate
CID 57057849
(5-chloro-3-phenyl-1,2-thiazol-4-yl) acetate
CID 121219116
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
2,6-dimethoxy-3-phenylbenzoyl chloride
CID 141166869
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
(6-oxo-7-phenylphenalen-1-yl) acetate
CID 623404
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
(3-phenyl-2-propan-2-ylphenyl) acetate
CID 69300193
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
2,6-dimethoxy-3-phenylbenzamide
CID 68897697
(2-chloro-3-phenylphenyl) 2-chloroprop-2-enoate
CID 88746551

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-chloro-4-phenylphenyl) acetate?
The IUPAC name of (3-acetyloxy-2-chloro-4-phenylphenyl) acetate (CID 139930381) is (3-acetyloxy-2-chloro-4-phenylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-2-chloro-4-phenylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-2-chloro-4-phenylphenyl) acetate is CC(=O)Oc1ccc(-c2ccccc2)c(OC(C)=O)c1Cl.
What is the InChIKey of (3-acetyloxy-2-chloro-4-phenylphenyl) acetate?
The InChIKey is GMXZSAUFICUDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10(18)20-14-9-8-13(12-6-4-3-5-7-12)16(15(14)17)21-11(2)19/h3-9H,1-2H3.
What are the key properties of (3-acetyloxy-2-chloro-4-phenylphenyl) acetate?
(3-acetyloxy-2-chloro-4-phenylphenyl) acetate has a molecular weight of 304.73 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-chloro-4-phenylphenyl) acetate is sourced from PubChem (CID 139930381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).