(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole

C24H21NO — CID 11290726

IUPAC(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole
SMILESCc1cc(C)c(C2=NO[C@@H]3c4ccccc4-c4ccccc4[C@H]23)c(C)c1
InChIInChI=1S/C24H21NO/c1-14-12-15(2)21(16(3)13-14)23-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(22)26-25-23/h4-13,22,24H,1-3H3/t22-,24-/m1/s1
InChIKeyOMWWKPCUKSLMQV-ISKFKSNPSA-N
MW339.44 g/mol
LogP5.85
Rot. Bonds1

About (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole

(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole (PubChem CID 11290726) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole
PubChem CID11290726
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole
SMILESCc1cc(C)c(C2=NO[C@@H]3c4ccccc4-c4ccccc4[C@H]23)c(C)c1
InChIInChI=1S/C24H21NO/c1-14-12-15(2)21(16(3)13-14)23-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(22)26-25-23/h4-13,22,24H,1-3H3/t22-,24-/m1/s1
InChIKeyOMWWKPCUKSLMQV-ISKFKSNPSA-N
XLogP5.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole with MolForge

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Related Compounds

(5R)-5-benzyl-3-naphthalen-2-yl-4,5-dihydro-1,2-oxazole
CID 71561576
(5S)-5-benzyl-3-naphthalen-2-yl-4,5-dihydro-1,2-oxazole
CID 71561705
5-(Naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 24881548
3-Naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 71451463
5-(Naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
CID 44585994
(E)-N-[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-(3-ethyl-4-methylphenyl)ethanimine
CID 124128423
7-(4-fluorophenyl)-1,4-dimethyl-1H-2,3-benzoxazine
CID 134251605
(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-(3-ethylphenyl)ethanimine
CID 141369414
6-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-imine
CID 143114619
5-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-imine
CID 143114621
N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-(4-methylphenyl)ethanimine
CID 174735491
5-Naphthalen-1-yl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 10265312

Frequently Asked Questions

What is the IUPAC name of (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole?
The IUPAC name of (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole (CID 11290726) is (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole.
What is the SMILES notation for (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole?
The canonical SMILES for (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole is Cc1cc(C)c(C2=NO[C@@H]3c4ccccc4-c4ccccc4[C@H]23)c(C)c1.
What is the InChIKey of (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole?
The InChIKey is OMWWKPCUKSLMQV-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H21NO/c1-14-12-15(2)21(16(3)13-14)23-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(22)26-25-23/h4-13,22,24H,1-3H3/t22-,24-/m1/s1.
What are the key properties of (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole?
(3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole has a molecular weight of 339.44 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bS)-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d][1,2]oxazole is sourced from PubChem (CID 11290726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).