[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate

C17H16ClNO3 — CID 2624378

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-11-7-12(2)9-13(8-11)19-16(20)10-22-17(21)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyBIVJVMDGHOXYLQ-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.75
Rot. Bonds4

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate (PubChem CID 2624378) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
PubChem CID2624378
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-11-7-12(2)9-13(8-11)19-16(20)10-22-17(21)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyBIVJVMDGHOXYLQ-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
(2-anilino-2-oxoethyl) 2-amino-3-chlorobenzoate
CID 17414413
ethyl 5-[[2-(2-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoate
CID 3505157
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355394
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate (CID 2624378) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is BIVJVMDGHOXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-7-12(2)9-13(8-11)19-16(20)10-22-17(21)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 317.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 2624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).