3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione

C15H12FNO3 — CID 171919161

IUPAC3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione
SMILESCC1(C)Cc2noc(-c3ccc(F)cc3)c2C(=O)C1=O
InChIInChI=1S/C15H12FNO3/c1-15(2)7-10-11(12(18)14(15)19)13(20-17-10)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3
InChIKeyGKNUWKYSBFGTIU-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.81
Rot. Bonds1

About 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione

3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione (PubChem CID 171919161) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione
PubChem CID171919161
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione
SMILESCC1(C)Cc2noc(-c3ccc(F)cc3)c2C(=O)C1=O
InChIInChI=1S/C15H12FNO3/c1-15(2)7-10-11(12(18)14(15)19)13(20-17-10)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3
InChIKeyGKNUWKYSBFGTIU-UHFFFAOYSA-N
XLogP2.81
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-6,6-dimethyl-7H-pyrano[4,3-c][1,2]oxazol-4-one
CID 135377024
3-(3-fluorophenyl)-6,6-dimethyl-7H-1,2-benzoxazole-4,5-dione
CID 171919165
3,6,6-trimethyl-7H-1,2-benzoxazole-4,5-dione
CID 4198700
4-[5-(4-fluorophenyl)-3-propan-2-yl-1,2-oxazol-4-yl]-1H-pyridin-2-one
CID 139071472
6-cyclopropylsulfonyl-3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
CID 108783294
prop-2-enyl 3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 108727187
3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone
CID 11490337
4-bromo-5-(4-fluorophenyl)-1,2-oxazole-3-carbaldehyde
CID 83913589
3-bromo-5-(4-fluorophenyl)-1,2-oxazole-4-carbaldehyde
CID 83913586
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
1-fluoro-4-[4-[4-[4-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 58320925
5-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1,3-dihydroindol-2-one
CID 108808987

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione (CID 171919161) is 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione is CC1(C)Cc2noc(-c3ccc(F)cc3)c2C(=O)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione?
The InChIKey is GKNUWKYSBFGTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c1-15(2)7-10-11(12(18)14(15)19)13(20-17-10)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione?
3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione has a molecular weight of 273.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6,6-dimethyl-7H-2,1-benzoxazole-4,5-dione is sourced from PubChem (CID 171919161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).