[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C14H16ClNO6 — CID 9342399

IUPAC[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C14H16ClNO6/c1-21-13(19)3-2-6-16-12(18)8-22-14(20)10-5-4-9(15)7-11(10)17/h4-5,7,17H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyXSSJVVZPXWCDBG-UHFFFAOYSA-N
MW329.74 g/mol
LogP1.27
Rot. Bonds7

About [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 9342399) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
PubChem CID9342399
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C14H16ClNO6/c1-21-13(19)3-2-6-16-12(18)8-22-14(20)10-5-4-9(15)7-11(10)17/h4-5,7,17H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyXSSJVVZPXWCDBG-UHFFFAOYSA-N
XLogP1.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342618
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581763
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 8887058
[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620148
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 9342399) is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is COC(=O)CCCNC(=O)COC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is XSSJVVZPXWCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6/c1-21-13(19)3-2-6-16-12(18)8-22-14(20)10-5-4-9(15)7-11(10)17/h4-5,7,17H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 329.74 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9342399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).