[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid

C17H13ClFNO5 — CID 88536419

IUPAC[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid
SMILESCC(=O)c1cc(Cl)c(C)c(N(C(=O)O)C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO5/c1-8-13(18)7-12(9(2)21)14(10-4-3-5-11(19)6-10)15(8)20(16(22)23)17(24)25/h3-7H,1-2H3,(H,22,23)(H,24,25)
InChIKeyKKACSVGFPZFBBS-UHFFFAOYSA-N
MW365.74 g/mol
LogP4.82
Rot. Bonds3

About [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid

[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid (PubChem CID 88536419) has the molecular formula C17H13ClFNO5 and a molecular weight of 365.74 g/mol. Its IUPAC name is [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid.

Molecular Properties

Compound Name[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid
PubChem CID88536419
Molecular FormulaC17H13ClFNO5
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid
SMILESCC(=O)c1cc(Cl)c(C)c(N(C(=O)O)C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO5/c1-8-13(18)7-12(9(2)21)14(10-4-3-5-11(19)6-10)15(8)20(16(22)23)17(24)25/h3-7H,1-2H3,(H,22,23)(H,24,25)
InChIKeyKKACSVGFPZFBBS-UHFFFAOYSA-N
XLogP4.82
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-acetyl-N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]acetamide
CID 86666777
N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide
CID 86666784
1-[3-bromo-5-chloro-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 88536133
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 86666810
1-[2-(3-fluorophenyl)-4,5-dimethyl-3-(2H-tetrazol-5-yl)phenyl]ethanone
CID 163817482
2-chloro-4-(3-fluorophenyl)benzoate
CID 86307112
1-[2-chloro-4-(2,3-dimethylphenyl)phenyl]ethanone
CID 82769802
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]ethanone
CID 105455963
1-[2-chloro-4-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 82769801
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
4-chloro-3-(3-fluorophenyl)-2-methylpyridine
CID 165448690

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid?
The IUPAC name of [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid (CID 88536419) is [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid.
What is the SMILES notation for [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid?
The canonical SMILES for [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid is CC(=O)c1cc(Cl)c(C)c(N(C(=O)O)C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid?
The InChIKey is KKACSVGFPZFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO5/c1-8-13(18)7-12(9(2)21)14(10-4-3-5-11(19)6-10)15(8)20(16(22)23)17(24)25/h3-7H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid?
[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid has a molecular weight of 365.74 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid is sourced from PubChem (CID 88536419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).