5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid

C18H17FO3 — CID 19785566

IUPAC5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
SMILESCC(C(=O)CCC(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FO3/c1-12(17(20)9-10-18(21)22)14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)
InChIKeyMDHJDBVNIRYVMW-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.03
Rot. Bonds6

About 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid

5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid (PubChem CID 19785566) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
PubChem CID19785566
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
SMILESCC(C(=O)CCC(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FO3/c1-12(17(20)9-10-18(21)22)14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)
InChIKeyMDHJDBVNIRYVMW-UHFFFAOYSA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
(2R)-2-(3-fluoro-4-phenylphenyl)-6-piperidin-1-ylhexan-3-one
CID 167299178
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one
CID 143527517
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid?
The IUPAC name of 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid (CID 19785566) is 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid?
The canonical SMILES for 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid is CC(C(=O)CCC(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid?
The InChIKey is MDHJDBVNIRYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-12(17(20)9-10-18(21)22)14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22).
What are the key properties of 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid?
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid has a molecular weight of 300.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid is sourced from PubChem (CID 19785566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).