(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid

C16H12Cl2FNO3 — CID 25470489

IUPAC(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(C[C@@H](C(=O)O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2FNO3/c17-12-2-1-3-13(15(12)18)20-14(21)8-11(16(22)23)9-4-6-10(19)7-5-9/h1-7,11H,8H2,(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyNQCIBCWVBIPOIK-LLVKDONJSA-N
MW356.18 g/mol
LogP4.33
Rot. Bonds5

About (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid

(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 25470489) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID25470489
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(C[C@@H](C(=O)O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2FNO3/c17-12-2-1-3-13(15(12)18)20-14(21)8-11(16(22)23)9-4-6-10(19)7-5-9/h1-7,11H,8H2,(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyNQCIBCWVBIPOIK-LLVKDONJSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
N-(2,3-dichlorophenyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997822
N-(2,3-dichlorophenyl)-3-(4-fluorophenoxy)propanamide
CID 55581596
N'-(2,3-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948495
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
N-(2,3-dichlorophenyl)-4-(4-fluorophenoxy)butanamide
CID 46534875
N-(2,3-dichlorophenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 41362554
N-(2-chlorophenyl)-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537351
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252010
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
2-(2-chlorophenyl)sulfanyl-N-(2,3-dichlorophenyl)acetamide
CID 4001438

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid (CID 25470489) is (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid is O=C(C[C@@H](C(=O)O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is NQCIBCWVBIPOIK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c17-12-2-1-3-13(15(12)18)20-14(21)8-11(16(22)23)9-4-6-10(19)7-5-9/h1-7,11H,8H2,(H,20,21)(H,22,23)/t11-/m1/s1.
What are the key properties of (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 356.18 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 25470489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).