(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one

C23H15F3O3 — CID 102107549

IUPAC(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
SMILESO=C1c2cc3c(cc2[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1)OCO3
InChIInChI=1S/C23H15F3O3/c24-23(25,26)15-8-6-14(7-9-15)20-16-10-18-19(29-12-28-18)11-17(16)22(27)21(20)13-4-2-1-3-5-13/h1-11,20-21H,12H2/t20-,21+/m1/s1
InChIKeyLUEGRVMLTFWWRN-RTWAWAEBSA-N
MW396.36 g/mol
LogP5.55
Rot. Bonds2

About (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one

(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one (PubChem CID 102107549) has the molecular formula C23H15F3O3 and a molecular weight of 396.36 g/mol. Its IUPAC name is (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
PubChem CID102107549
Molecular FormulaC23H15F3O3
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
SMILESO=C1c2cc3c(cc2[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1)OCO3
InChIInChI=1S/C23H15F3O3/c24-23(25,26)15-8-6-14(7-9-15)20-16-10-18-19(29-12-28-18)11-17(16)22(27)21(20)13-4-2-1-3-5-13/h1-11,20-21H,12H2/t20-,21+/m1/s1
InChIKeyLUEGRVMLTFWWRN-RTWAWAEBSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 71697185
(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
CID 10903863
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602407
8-[3-(trifluoromethyl)phenyl]-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593161
(2S,3S)-2-(2-methylphenyl)-3-phenyl-2,3-dihydroinden-1-one
CID 53475427
(8S)-8-phenyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1252620
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 70124322
3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one
CID 134854314
(4R)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 104950149
(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503645

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one?
The IUPAC name of (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one (CID 102107549) is (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one.
What is the SMILES notation for (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one?
The canonical SMILES for (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one is O=C1c2cc3c(cc2[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1)OCO3.
What is the InChIKey of (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one?
The InChIKey is LUEGRVMLTFWWRN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H15F3O3/c24-23(25,26)15-8-6-14(7-9-15)20-16-10-18-19(29-12-28-18)11-17(16)22(27)21(20)13-4-2-1-3-5-13/h1-11,20-21H,12H2/t20-,21+/m1/s1.
What are the key properties of (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one?
(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one has a molecular weight of 396.36 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one is sourced from PubChem (CID 102107549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).