[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C17H16ClNO4 — CID 2410760

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-6-7-12(15(20)8-10)17(22)23-9-16(21)19-14-5-3-4-13(18)11(14)2/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyKLVOQWBJJCTAKS-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.46
Rot. Bonds4

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2410760) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2410760
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-6-7-12(15(20)8-10)17(22)23-9-16(21)19-14-5-3-4-13(18)11(14)2/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyKLVOQWBJJCTAKS-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 2410760) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is KLVOQWBJJCTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-6-7-12(15(20)8-10)17(22)23-9-16(21)19-14-5-3-4-13(18)11(14)2/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2410760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).