4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one

C20H15F9O2 — CID 165389854

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15F9O2/c1-31-14-9-7-12(8-10-14)15(16(30)13-5-3-2-4-6-13)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3
InChIKeyVSQSWXHYJWGTJE-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.52
Rot. Bonds8

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one (PubChem CID 165389854) has the molecular formula C20H15F9O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
PubChem CID165389854
Molecular FormulaC20H15F9O2
Molecular Weight458.32 g/mol
Exact Mass458.09
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15F9O2/c1-31-14-9-7-12(8-10-14)15(16(30)13-5-3-2-4-6-13)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3
InChIKeyVSQSWXHYJWGTJE-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one with MolForge

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Related Compounds

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one
CID 165389851
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
CID 156763883
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
(2S,3S)-3-(4-methoxyphenyl)-2-methyl-1,4-diphenylbutan-1-one
CID 139118862
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one (CID 165389854) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one is COc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one?
The InChIKey is VSQSWXHYJWGTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9O2/c1-31-14-9-7-12(8-10-14)15(16(30)13-5-3-2-4-6-13)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one?
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one has a molecular weight of 458.32 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one is sourced from PubChem (CID 165389854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).