(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate

C16H14ClNO3 — CID 129452366

IUPAC(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
SMILESCc1cc(C(N)=O)cc(C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-9-6-12(15(18)19)7-10(2)14(9)21-16(20)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,19)
InChIKeyWXKJTHBXJUSFSP-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.27
Rot. Bonds3

About (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate

(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate (PubChem CID 129452366) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
PubChem CID129452366
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
SMILESCc1cc(C(N)=O)cc(C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-9-6-12(15(18)19)7-10(2)14(9)21-16(20)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,19)
InChIKeyWXKJTHBXJUSFSP-UHFFFAOYSA-N
XLogP3.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
CID 21455213
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate?
The IUPAC name of (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate (CID 129452366) is (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate.
What is the SMILES notation for (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate?
The canonical SMILES for (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate is Cc1cc(C(N)=O)cc(C)c1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate?
The InChIKey is WXKJTHBXJUSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-9-6-12(15(18)19)7-10(2)14(9)21-16(20)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,19).
What are the key properties of (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate?
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate has a molecular weight of 303.75 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate is sourced from PubChem (CID 129452366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).