(2-acetyl-4-chlorophenyl) 3-methoxybenzoate

C16H13ClO4 — CID 13190809

IUPAC(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)c1
InChIInChI=1S/C16H13ClO4/c1-10(18)14-9-12(17)6-7-15(14)21-16(19)11-4-3-5-13(8-11)20-2/h3-9H,1-2H3
InChIKeyWYHONCKRHFNGSW-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.77
Rot. Bonds4

About (2-acetyl-4-chlorophenyl) 3-methoxybenzoate

(2-acetyl-4-chlorophenyl) 3-methoxybenzoate (PubChem CID 13190809) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (2-acetyl-4-chlorophenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
PubChem CID13190809
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)c1
InChIInChI=1S/C16H13ClO4/c1-10(18)14-9-12(17)6-7-15(14)21-16(19)11-4-3-5-13(8-11)20-2/h3-9H,1-2H3
InChIKeyWYHONCKRHFNGSW-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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

(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
(4-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 114962459
[2-(phenylcarbamoyl)phenyl] 3-methoxybenzoate
CID 837711
2-(2-acetyl-4-chlorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 41021404
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-chlorophenyl) 3-methoxybenzoate?
The IUPAC name of (2-acetyl-4-chlorophenyl) 3-methoxybenzoate (CID 13190809) is (2-acetyl-4-chlorophenyl) 3-methoxybenzoate.
What is the SMILES notation for (2-acetyl-4-chlorophenyl) 3-methoxybenzoate?
The canonical SMILES for (2-acetyl-4-chlorophenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)c1.
What is the InChIKey of (2-acetyl-4-chlorophenyl) 3-methoxybenzoate?
The InChIKey is WYHONCKRHFNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10(18)14-9-12(17)6-7-15(14)21-16(19)11-4-3-5-13(8-11)20-2/h3-9H,1-2H3.
What are the key properties of (2-acetyl-4-chlorophenyl) 3-methoxybenzoate?
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate has a molecular weight of 304.73 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-chlorophenyl) 3-methoxybenzoate is sourced from PubChem (CID 13190809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).