1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one

C33H30F10O4 — CID 58543719

IUPAC1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one
SMILESCCc1ccc(Cc2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C33H30F10O4/c1-5-21-8-6-19(15-25(21)28(3,46)32(38,39)40)14-20-7-9-22(26(16-20)29(4,47)33(41,42)43)17-27(45)31(36,37)24-12-10-23(11-13-24)30(34,35)18(2)44/h6-13,15-16,46-47H,5,14,17H2,1-4H3
InChIKeyVEXPVKUGGFCONX-UHFFFAOYSA-N
MW680.58 g/mol
LogP7.96
Rot. Bonds11

About 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one

1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one (PubChem CID 58543719) has the molecular formula C33H30F10O4 and a molecular weight of 680.58 g/mol. Its IUPAC name is 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one
PubChem CID58543719
Molecular FormulaC33H30F10O4
Molecular Weight680.58 g/mol
Exact Mass680.20
IUPAC Name1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one
SMILESCCc1ccc(Cc2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C33H30F10O4/c1-5-21-8-6-19(15-25(21)28(3,46)32(38,39)40)14-20-7-9-22(26(16-20)29(4,47)33(41,42)43)17-27(45)31(36,37)24-12-10-23(11-13-24)30(34,35)18(2)44/h6-13,15-16,46-47H,5,14,17H2,1-4H3
InChIKeyVEXPVKUGGFCONX-UHFFFAOYSA-N
XLogP7.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one with MolForge

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Related Compounds

4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one
CID 161104527
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
CID 115046288
2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol
CID 90180686
1,1-difluoro-1-(4-fluorophenyl)propan-2-one
CID 83854791
[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166362
2-[2-amino-5-[[4-amino-3-fluoro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-fluorophenyl]-1,1,1-trifluoropropan-2-ol
CID 90180695
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
[1-[5-(1,1-difluoroethyl)-2-ethylphenyl]-1-fluoroethyl]phosphane
CID 162549759
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
CID 59658371
1,1,1-trifluoro-2-(4-methoxy-2-propylphenyl)propan-2-ol
CID 20657918
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one?
The IUPAC name of 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one (CID 58543719) is 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one?
The canonical SMILES for 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one is CCc1ccc(Cc2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F.
What is the InChIKey of 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one?
The InChIKey is VEXPVKUGGFCONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F10O4/c1-5-21-8-6-19(15-25(21)28(3,46)32(38,39)40)14-20-7-9-22(26(16-20)29(4,47)33(41,42)43)17-27(45)31(36,37)24-12-10-23(11-13-24)30(34,35)18(2)44/h6-13,15-16,46-47H,5,14,17H2,1-4H3.
What are the key properties of 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one?
1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one has a molecular weight of 680.58 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 58543719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).