2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione

C17H10FNO3 — CID 134149840

IUPAC2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2OC(c3ccc(F)cc3)=NC12
InChIInChI=1S/C17H10FNO3/c18-10-7-5-9(6-8-10)17-19-13-14(20)11-3-1-2-4-12(11)15(21)16(13)22-17/h1-8,13,16H
InChIKeyMPHSOOSWRQUSHA-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.42
Rot. Bonds1

About 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione

2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione (PubChem CID 134149840) has the molecular formula C17H10FNO3 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione
PubChem CID134149840
Molecular FormulaC17H10FNO3
Molecular Weight295.27 g/mol
Exact Mass295.06
IUPAC Name2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2OC(c3ccc(F)cc3)=NC12
InChIInChI=1S/C17H10FNO3/c18-10-7-5-9(6-8-10)17-19-13-14(20)11-3-1-2-4-12(11)15(21)16(13)22-17/h1-8,13,16H
InChIKeyMPHSOOSWRQUSHA-UHFFFAOYSA-N
XLogP2.42
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907
4-(4-fluorophenyl)-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 121234399
3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
CID 13276950
2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 145355885
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
2-amino-3-(4-fluorophenyl)naphthalene-1,4-dione
CID 950095
2-chloro-5-[2-(4-fluorophenyl)phenyl]-1,3-oxazole
CID 21409056
(1R)-3-(4-fluorophenyl)-1-methyl-1H-isochromene
CID 134968599
1-[5-(4-fluorophenyl)-2-pyridin-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576941
2-(4-fluorobenzoyl)indene-1,3-dione
CID 122369754
(4S,5S)-4-[6-(4-fluorophenyl)-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69281728
1-[(2R)-5-(4-fluorophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053043

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione?
The IUPAC name of 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione (CID 134149840) is 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione?
The canonical SMILES for 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione is O=C1c2ccccc2C(=O)C2OC(c3ccc(F)cc3)=NC12.
What is the InChIKey of 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione?
The InChIKey is MPHSOOSWRQUSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO3/c18-10-7-5-9(6-8-10)17-19-13-14(20)11-3-1-2-4-12(11)15(21)16(13)22-17/h1-8,13,16H.
What are the key properties of 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione?
2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione has a molecular weight of 295.27 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione is sourced from PubChem (CID 134149840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).