6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol

C27H23F3O2 — CID 144962325

IUPAC6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
SMILESOC1(c2ccccc2C(F)(F)F)CCc2ccc(COc3ccc4c(c3)CC3CC43)cc21
InChIInChI=1S/C27H23F3O2/c28-27(29,30)24-4-2-1-3-23(24)26(31)10-9-17-6-5-16(11-25(17)26)15-32-20-7-8-21-18(13-20)12-19-14-22(19)21/h1-8,11,13,19,22,31H,9-10,12,14-15H2
InChIKeyAKYZRXHMAYEKHJ-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.13
Rot. Bonds4

About 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol

6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol (PubChem CID 144962325) has the molecular formula C27H23F3O2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
PubChem CID144962325
Molecular FormulaC27H23F3O2
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
SMILESOC1(c2ccccc2C(F)(F)F)CCc2ccc(COc3ccc4c(c3)CC3CC43)cc21
InChIInChI=1S/C27H23F3O2/c28-27(29,30)24-4-2-1-3-23(24)26(31)10-9-17-6-5-16(11-25(17)26)15-32-20-7-8-21-18(13-20)12-19-14-22(19)21/h1-8,11,13,19,22,31H,9-10,12,14-15H2
InChIKeyAKYZRXHMAYEKHJ-UHFFFAOYSA-N
XLogP6.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol with MolForge

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Related Compounds

CID 123142701
CID 123142701
4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
CID 144562973
8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144962458
5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine
CID 144863726
4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-one
CID 170705975
(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
CID 158058653
(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
CID 71271704
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid
CID 140560703

Frequently Asked Questions

What is the IUPAC name of 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol?
The IUPAC name of 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol (CID 144962325) is 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol.
What is the SMILES notation for 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol?
The canonical SMILES for 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol is OC1(c2ccccc2C(F)(F)F)CCc2ccc(COc3ccc4c(c3)CC3CC43)cc21.
What is the InChIKey of 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol?
The InChIKey is AKYZRXHMAYEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O2/c28-27(29,30)24-4-2-1-3-23(24)26(31)10-9-17-6-5-16(11-25(17)26)15-32-20-7-8-21-18(13-20)12-19-14-22(19)21/h1-8,11,13,19,22,31H,9-10,12,14-15H2.
What are the key properties of 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol?
6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol has a molecular weight of 436.47 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol is sourced from PubChem (CID 144962325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).