6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one

C28H31FO3 — CID 139767367

IUPAC6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
SMILESCC(=O)C(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H31FO3/c1-20(2)31-25-15-13-23(14-16-25)28(4,21(3)30)18-8-9-22-12-17-26(29)27(19-22)32-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3
InChIKeyVMEDBYWJLNNQPM-UHFFFAOYSA-N
MW434.55 g/mol
LogP7.27
Rot. Bonds10

About 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one

6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one (PubChem CID 139767367) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one.

Molecular Properties

Compound Name6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
PubChem CID139767367
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
SMILESCC(=O)C(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H31FO3/c1-20(2)31-25-15-13-23(14-16-25)28(4,21(3)30)18-8-9-22-12-17-26(29)27(19-22)32-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3
InChIKeyVMEDBYWJLNNQPM-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
CID 139767354
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-1-iodo-3-methylhex-1-en-3-yl]benzene
CID 173402048
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one?
The IUPAC name of 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one (CID 139767367) is 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one.
What is the SMILES notation for 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one?
The canonical SMILES for 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one is CC(=O)C(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(C)C)cc1.
What is the InChIKey of 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one?
The InChIKey is VMEDBYWJLNNQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO3/c1-20(2)31-25-15-13-23(14-16-25)28(4,21(3)30)18-8-9-22-12-17-26(29)27(19-22)32-24-10-6-5-7-11-24/h5-7,10-17,19-20H,8-9,18H2,1-4H3.
What are the key properties of 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one?
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one has a molecular weight of 434.55 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one is sourced from PubChem (CID 139767367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).