2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid

C14H14ClNO7 — CID 2806166

IUPAC2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO7/c1-7(17)22-11(12(14(20)21)23-8(2)18)13(19)16-10-5-3-9(15)4-6-10/h3-6,11-12H,1-2H3,(H,16,19)(H,20,21)
InChIKeyGMHZMPOWTBGUIJ-UHFFFAOYSA-N
MW343.72 g/mol
LogP1.23
Rot. Bonds6

About 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid

2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid (PubChem CID 2806166) has the molecular formula C14H14ClNO7 and a molecular weight of 343.72 g/mol. Its IUPAC name is 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
PubChem CID2806166
Molecular FormulaC14H14ClNO7
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Name2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO7/c1-7(17)22-11(12(14(20)21)23-8(2)18)13(19)16-10-5-3-9(15)4-6-10/h3-6,11-12H,1-2H3,(H,16,19)(H,20,21)
InChIKeyGMHZMPOWTBGUIJ-UHFFFAOYSA-N
XLogP1.23
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7188884
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
2-chloro-N-(4-chlorophenyl)-3-oxobutanamide
CID 2778503
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782489
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid (CID 2806166) is 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid is CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid?
The InChIKey is GMHZMPOWTBGUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO7/c1-7(17)22-11(12(14(20)21)23-8(2)18)13(19)16-10-5-3-9(15)4-6-10/h3-6,11-12H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid?
2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid has a molecular weight of 343.72 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2806166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).