6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

C25H36FNO2Si — CID 561603

IUPAC6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESC[Si](C)(F)C1CC(=O)c2c(CCCCCCCCCCc3ccccc3)noc2C1
InChIInChI=1S/C25H36FNO2Si/c1-30(2,26)21-18-23(28)25-22(27-29-24(25)19-21)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3
InChIKeyKWHDETIMZYTSGX-UHFFFAOYSA-N
MW429.65 g/mol
LogP7.25
Rot. Bonds12

About 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 561603) has the molecular formula C25H36FNO2Si and a molecular weight of 429.65 g/mol. Its IUPAC name is 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID561603
Molecular FormulaC25H36FNO2Si
Molecular Weight429.65 g/mol
Exact Mass429.25
IUPAC Name6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESC[Si](C)(F)C1CC(=O)c2c(CCCCCCCCCCc3ccccc3)noc2C1
InChIInChI=1S/C25H36FNO2Si/c1-30(2,26)21-18-23(28)25-22(27-29-24(25)19-21)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3
InChIKeyKWHDETIMZYTSGX-UHFFFAOYSA-N
XLogP7.25
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 7139240
CID 806209
3-[(4-Fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
CID 122462928
3-Benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
CID 4499193
(NZ)-N-(3-ethyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
CID 5895218
3-Butyl-6-phenyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 6285086
3-benzyl-6,7-dihydro-5H-2,1-benzoxazol-4-one
CID 145968487
3-benzyl-6-methyl-6,7-dihydro-5H-2,1-benzoxazol-4-one
CID 145971878
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529
4-(3-Methyl-5-isoxazolyl)-5-phenylcyclohexane-1,3-dione
CID 653689
6-Phenyl-3-propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 6059475
Isoxazole, 4-(4-fluorobenzoyl)-5-methyl-3-phenyl-
CID 579517
(NE)-N-[3-(3-fluorophenyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 168293935

Frequently Asked Questions

What is the IUPAC name of 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 561603) is 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is C[Si](C)(F)C1CC(=O)c2c(CCCCCCCCCCc3ccccc3)noc2C1.
What is the InChIKey of 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is KWHDETIMZYTSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO2Si/c1-30(2,26)21-18-23(28)25-22(27-29-24(25)19-21)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3.
What are the key properties of 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 429.65 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro(dimethyl)silyl]-3-(10-phenyldecyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 561603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).