(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone

C14H16FNO3 — CID 12013126

IUPAC(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone
SMILESCCCCOC1CC(C(=O)c2ccc(F)cc2)=NO1
InChIInChI=1S/C14H16FNO3/c1-2-3-8-18-13-9-12(16-19-13)14(17)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3
InChIKeyXAARUYHEJCSDFT-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.93
Rot. Bonds6

About (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone

(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone (PubChem CID 12013126) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone
PubChem CID12013126
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone
SMILESCCCCOC1CC(C(=O)c2ccc(F)cc2)=NO1
InChIInChI=1S/C14H16FNO3/c1-2-3-8-18-13-9-12(16-19-13)14(17)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3
InChIKeyXAARUYHEJCSDFT-UHFFFAOYSA-N
XLogP2.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Butyl 3-(4-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396304
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
CID 87326315
Ethyl 4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
CID 152469322
(5,5-dimethyl-4H-1,2-oxazol-3-yl)-phenylmethanone
CID 102359751
1-(2-Fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone
CID 101193737
1-(4-Fluorophenyl)-2-(2-methyl-4,5-dihydro-1,2-oxazol-2-ium-3-yl)ethanone
CID 101193740
[(4R,5R)-3-ethyl-5-[(1R)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 101334642
[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 101334643
Butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396302
[5-(Difluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
CID 177616455
(5-Butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone
CID 10263990

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone (CID 12013126) is (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone is CCCCOC1CC(C(=O)c2ccc(F)cc2)=NO1.
What is the InChIKey of (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is XAARUYHEJCSDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-3-8-18-13-9-12(16-19-13)14(17)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone?
(5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 265.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 12013126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).