3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol

C30H24F2O6 — CID 159245144

IUPAC3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol
SMILESCC(=O)c1cc(C(=O)O)ccc1-c1ccccc1F.Cc1cc(CO)ccc1-c1ccccc1F.O=C=O
InChIInChI=1S/C15H11FO3.C14H13FO.CO2/c1-9(17)13-8-10(15(18)19)6-7-11(13)12-4-2-3-5-14(12)16;1-10-8-11(9-16)6-7-12(10)13-4-2-3-5-14(13)15;2-1-3/h2-8H,1H3,(H,18,19);2-8,16H,9H2,1H3;
InChIKeyKUOXGDOCEOAPQK-UHFFFAOYSA-N
MW518.51 g/mol
LogP6.10
Rot. Bonds5

About 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol

3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol (PubChem CID 159245144) has the molecular formula C30H24F2O6 and a molecular weight of 518.51 g/mol. Its IUPAC name is 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol
PubChem CID159245144
Molecular FormulaC30H24F2O6
Molecular Weight518.51 g/mol
Exact Mass518.15
IUPAC Name3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol
SMILESCC(=O)c1cc(C(=O)O)ccc1-c1ccccc1F.Cc1cc(CO)ccc1-c1ccccc1F.O=C=O
InChIInChI=1S/C15H11FO3.C14H13FO.CO2/c1-9(17)13-8-10(15(18)19)6-7-11(13)12-4-2-3-5-14(12)16;1-10-8-11(9-16)6-7-12(10)13-4-2-3-5-14(13)15;2-1-3/h2-8H,1H3,(H,18,19);2-8,16H,9H2,1H3;
InChIKeyKUOXGDOCEOAPQK-UHFFFAOYSA-N
XLogP6.10
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-fluoro-2-(2-fluorophenyl)phenyl]ethanone
CID 22482354
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
sodium;hydride;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid
CID 173079346
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
CID 67535329
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
1-[2-(4-fluoro-2-methylphenyl)phenyl]ethanone
CID 54912608
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152
4-[[5-fluoro-2-(2-fluorophenyl)benzoyl]amino]benzoic acid
CID 137373937
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
4-acetyl-3-phenylbenzoic acid
CID 139966982

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol?
The IUPAC name of 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol (CID 159245144) is 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol.
What is the SMILES notation for 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol?
The canonical SMILES for 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol is CC(=O)c1cc(C(=O)O)ccc1-c1ccccc1F.Cc1cc(CO)ccc1-c1ccccc1F.O=C=O.
What is the InChIKey of 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol?
The InChIKey is KUOXGDOCEOAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO3.C14H13FO.CO2/c1-9(17)13-8-10(15(18)19)6-7-11(13)12-4-2-3-5-14(12)16;1-10-8-11(9-16)6-7-12(10)13-4-2-3-5-14(13)15;2-1-3/h2-8H,1H3,(H,18,19);2-8,16H,9H2,1H3;.
What are the key properties of 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol?
3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol has a molecular weight of 518.51 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol is sourced from PubChem (CID 159245144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).