4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid

C18H15FO4 — CID 22613019

IUPAC4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESCc1cc(F)ccc1Cc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C18H15FO4/c1-11-7-15(19)6-5-13(11)8-12-3-2-4-14(9-12)16(20)10-17(21)18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23)
InChIKeySCYPAQTTYACSJI-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.95
Rot. Bonds6

About 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid

4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid (PubChem CID 22613019) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
PubChem CID22613019
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESCc1cc(F)ccc1Cc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C18H15FO4/c1-11-7-15(19)6-5-13(11)8-12-3-2-4-14(9-12)16(20)10-17(21)18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23)
InChIKeySCYPAQTTYACSJI-UHFFFAOYSA-N
XLogP2.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613025
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
(4-fluoro-2-methylphenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543423
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid (CID 22613019) is 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid is Cc1cc(F)ccc1Cc1cccc(C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is SCYPAQTTYACSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4/c1-11-7-15(19)6-5-13(11)8-12-3-2-4-14(9-12)16(20)10-17(21)18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 314.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).