(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate

C17H15ClO4 — CID 50889272

IUPAC(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1cc(C)ccc1C(C)=O
InChIInChI=1S/C17H15ClO4/c1-10-4-6-13(11(2)19)16(8-10)22-17(20)14-9-12(18)5-7-15(14)21-3/h4-9H,1-3H3
InChIKeyPVGZZLHZRSVMOR-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.08
Rot. Bonds4

About (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate

(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate (PubChem CID 50889272) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate
PubChem CID50889272
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1cc(C)ccc1C(C)=O
InChIInChI=1S/C17H15ClO4/c1-10-4-6-13(11(2)19)16(8-10)22-17(20)14-9-12(18)5-7-15(14)21-3/h4-9H,1-3H3
InChIKeyPVGZZLHZRSVMOR-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.08
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

naphthalen-2-yl 5-chloro-2-methoxybenzoate
CID 5036835
5-chloro-2-methoxybenzoate
CID 6933314
(5-chloro-2-methoxyphenyl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681940
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
CID 159226869
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
1-[4-bromo-2-(2-methoxy-4-methylphenoxy)phenyl]ethanone
CID 82971742
1-(2-amino-4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 64915978
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate?
The IUPAC name of (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate (CID 50889272) is (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate.
What is the SMILES notation for (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate?
The canonical SMILES for (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1cc(C)ccc1C(C)=O.
What is the InChIKey of (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate?
The InChIKey is PVGZZLHZRSVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-10-4-6-13(11(2)19)16(8-10)22-17(20)14-9-12(18)5-7-15(14)21-3/h4-9H,1-3H3.
What are the key properties of (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate?
(2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate has a molecular weight of 318.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methylphenyl) 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 50889272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).