1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one

C26H30FNO2 — CID 58096198

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1
InChIInChI=1S/C26H30FNO2/c1-17(2)11-25(29)21-14-19(22-8-7-18(3)12-23(22)27)13-20(15-21)24-16-26(30-28-24)9-5-4-6-10-26/h7-8,12-15,17H,4-6,9-11,16H2,1-3H3
InChIKeyGMGBPDZODGEVGD-UHFFFAOYSA-N
MW407.53 g/mol
LogP6.86
Rot. Bonds5

About 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096198) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096198
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1
InChIInChI=1S/C26H30FNO2/c1-17(2)11-25(29)21-14-19(22-8-7-18(3)12-23(22)27)13-20(15-21)24-16-26(30-28-24)9-5-4-6-10-26/h7-8,12-15,17H,4-6,9-11,16H2,1-3H3
InChIKeyGMGBPDZODGEVGD-UHFFFAOYSA-N
XLogP6.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
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(2E)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyiminopropan-1-one
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4-(4-Fluorobenzoyl)-3-phenyl-1,2-oxazol-5(4H)-one
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[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
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4-(2,4-Difluorobenzoyl)-3-phenyl-5-isoxazolone
CID 102064430
4-(3-Fluorobenzoyl)-3-phenyl-5-isoxazolone
CID 102064434
4-(2-Fluorobenzoyl)-3-phenyl-5-isoxazolone
CID 102064435
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58095940
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
CID 58095972
1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58095984
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58096030

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one (CID 58096198) is 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC4(CCCCC4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is GMGBPDZODGEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-17(2)11-25(29)21-14-19(22-8-7-18(3)12-23(22)27)13-20(15-21)24-16-26(30-28-24)9-5-4-6-10-26/h7-8,12-15,17H,4-6,9-11,16H2,1-3H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 407.53 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).