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

C12H12ClNO6 — CID 67165862

IUPAC2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1ccc(NC(=O)COCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO6/c1-19-12(18)7-2-3-9(8(13)4-7)14-10(15)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJASJACFQOLFOE-UHFFFAOYSA-N
MW301.68 g/mol
LogP1.17
Rot. Bonds6

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

2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid (PubChem CID 67165862) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
PubChem CID67165862
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1ccc(NC(=O)COCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO6/c1-19-12(18)7-2-3-9(8(13)4-7)14-10(15)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJASJACFQOLFOE-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

2-[2-(4-bromo-2-chloroanilino)-2-oxoethoxy]acetic acid
CID 60662460
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888
methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
CID 79473643
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
2-[2-(2-methoxycarbonyl-4-phenylanilino)-2-oxoethoxy]acetic acid
CID 51040149
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid (CID 67165862) is 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid is COC(=O)c1ccc(NC(=O)COCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
The InChIKey is MJASJACFQOLFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-19-12(18)7-2-3-9(8(13)4-7)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-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid?
2-[2-(2-chloro-4-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-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 67165862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).