(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol

C31H24F3NO2 — CID 155931215

IUPAC(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
SMILESCOc1ccc2c(c1)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C31H24F3NO2/c1-37-23-13-15-25-27-18-22(31(32,33)34)12-14-24(27)26(30(36)28(25)19-23)16-17-35-29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,30,36H,1H3/b17-16+/t26-,30+/m0/s1
InChIKeyPSONSIDNABRQRR-MXOCEDALSA-N
MW499.53 g/mol
LogP7.56
Rot. Bonds5

About (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol (PubChem CID 155931215) has the molecular formula C31H24F3NO2 and a molecular weight of 499.53 g/mol. Its IUPAC name is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol.

Molecular Properties

Compound Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
PubChem CID155931215
Molecular FormulaC31H24F3NO2
Molecular Weight499.53 g/mol
Exact Mass499.18
IUPAC Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
SMILESCOc1ccc2c(c1)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C31H24F3NO2/c1-37-23-13-15-25-27-18-22(31(32,33)34)12-14-24(27)26(30(36)28(25)19-23)16-17-35-29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,30,36H,1H3/b17-16+/t26-,30+/m0/s1
InChIKeyPSONSIDNABRQRR-MXOCEDALSA-N
XLogP7.56
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 155931213
6-Methanimidoyl-2-[4-(trifluoromethoxy)benzenecarboximidoyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 130394480
CID 173789437
CID 173789437
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol
CID 155931214
[(5E)-5-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]methanol
CID 118858077
1-(3,4-Dihydroisoquinolin-1-yl)-6-(phenoxymethyl)naphthalen-2-ol
CID 136426971
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol
CID 140961413
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol
CID 140961471
1-[4-[bromo(dideuterio)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]ethanimine;[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol
CID 160281779
1-[4-[bromo(dideuterio)methyl]-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]ethanimine;[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-ethylphenyl]-dideuteriomethanol
CID 160281780
3-[2-[[3-Hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 135427373
(1R,2S)-2-[(2S)-1-[(2-hydroxyphenyl)methylideneamino]propan-2-yl]-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 135618045

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol (CID 155931215) is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol.
What is the SMILES notation for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The canonical SMILES for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol is COc1ccc2c(c1)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1-2.
What is the InChIKey of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The InChIKey is PSONSIDNABRQRR-MXOCEDALSA-N. The full InChI is InChI=1S/C31H24F3NO2/c1-37-23-13-15-25-27-18-22(31(32,33)34)12-14-24(27)26(30(36)28(25)19-23)16-17-35-29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,30,36H,1H3/b17-16+/t26-,30+/m0/s1.
What are the key properties of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol has a molecular weight of 499.53 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol is sourced from PubChem (CID 155931215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).