2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid

C12H12ClNO6 — CID 51039954

IUPAC2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)O
InChIInChI=1S/C12H12ClNO6/c1-19-12(18)8-4-7(13)2-3-9(8)14-10(15)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyWYLIYKPLXPRWQU-UHFFFAOYSA-N
MW301.68 g/mol
LogP1.17
Rot. Bonds6

About 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid

2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid (PubChem CID 51039954) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
PubChem CID51039954
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)O
InChIInChI=1S/C12H12ClNO6/c1-19-12(18)8-4-7(13)2-3-9(8)14-10(15)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyWYLIYKPLXPRWQU-UHFFFAOYSA-N
XLogP1.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
2-[2-(2-methoxycarbonyl-4-phenylanilino)-2-oxoethoxy]acetic acid
CID 51040149
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
methyl 5-chloro-2-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102655772
methyl 5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877597
methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
CID 66877661
[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid
CID 142762746
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
2-[2-(4-bromo-2-chloroanilino)-2-oxoethoxy]acetic acid
CID 60662460
2-[2-(2-methoxy-4-methylanilino)-2-oxoethoxy]acetic acid
CID 61328811

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid (CID 51039954) is 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid is COC(=O)c1cc(Cl)ccc1NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The InChIKey is WYLIYKPLXPRWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-19-12(18)8-4-7(13)2-3-9(8)14-10(15)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid has a molecular weight of 301.68 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 51039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).