3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one

C27H25F5O3 — CID 139767354

IUPAC3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
SMILESCC(=O)C(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H25F5O3/c1-19(33)25(2,21-13-15-23(16-14-21)35-27(31,32)26(28,29)30)17-7-9-20-8-6-12-24(18-20)34-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyNPQVKLAPMFCNAG-UHFFFAOYSA-N
MW492.48 g/mol
LogP7.88
Rot. Bonds10

About 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one

3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one (PubChem CID 139767354) has the molecular formula C27H25F5O3 and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
PubChem CID139767354
Molecular FormulaC27H25F5O3
Molecular Weight492.48 g/mol
Exact Mass492.17
IUPAC Name3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
SMILESCC(=O)C(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H25F5O3/c1-19(33)25(2,21-13-15-23(16-14-21)35-27(31,32)26(28,29)30)17-7-9-20-8-6-12-24(18-20)34-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyNPQVKLAPMFCNAG-UHFFFAOYSA-N
XLogP7.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
CID 139608609

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one?
The IUPAC name of 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one (CID 139767354) is 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one.
What is the SMILES notation for 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one?
The canonical SMILES for 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one is CC(=O)C(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one?
The InChIKey is NPQVKLAPMFCNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O3/c1-19(33)25(2,21-13-15-23(16-14-21)35-27(31,32)26(28,29)30)17-7-9-20-8-6-12-24(18-20)34-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3.
What are the key properties of 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one?
3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one has a molecular weight of 492.48 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one is sourced from PubChem (CID 139767354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).