[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate

C17H16ClNO3 — CID 956324

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C17H16ClNO3/c1-11-3-6-13(7-4-11)17(21)22-10-16(20)19-15-9-14(18)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLLBRHZZMQGKJGV-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.75
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 956324) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
PubChem CID956324
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C17H16ClNO3/c1-11-3-6-13(7-4-11)17(21)22-10-16(20)19-15-9-14(18)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLLBRHZZMQGKJGV-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-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067591
methyl 3-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7291388
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate (CID 956324) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is LLBRHZZMQGKJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-3-6-13(7-4-11)17(21)22-10-16(20)19-15-9-14(18)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate 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-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 956324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).