[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

C16H14ClNO5 — CID 2536642

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H14ClNO5/c1-9-12(17)3-2-4-13(9)18-15(21)8-23-16(22)11-6-5-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,18,21)
InChIKeyHHBRKIQGKICWON-UHFFFAOYSA-N
MW335.74 g/mol
LogP2.86
Rot. Bonds4

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 2536642) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID2536642
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H14ClNO5/c1-9-12(17)3-2-4-13(9)18-15(21)8-23-16(22)11-6-5-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,18,21)
InChIKeyHHBRKIQGKICWON-UHFFFAOYSA-N
XLogP2.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229184
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870700
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 2536642) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is HHBRKIQGKICWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-9-12(17)3-2-4-13(9)18-15(21)8-23-16(22)11-6-5-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,18,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 335.74 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 2536642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).