3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene

C47H54F6N2O — CID 159958844

IUPAC3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1ccc2ncccc2c1.CC(C)c1cccc2c1CCCC2.COc1cc(C#N)ccc1C(C)C
InChIInChI=1S/C13H18.C12H13N.C11H10F6.C11H13NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)10-5-4-9(7-12)6-11(10)13-3/h5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-6H,1-2H3;4-6,8H,1-3H3
InChIKeyODBFELWKVWJBLC-UHFFFAOYSA-N
MW776.95 g/mol
LogP14.58
Rot. Bonds5

About 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene

3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene (PubChem CID 159958844) has the molecular formula C47H54F6N2O and a molecular weight of 776.95 g/mol. Its IUPAC name is 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
PubChem CID159958844
Molecular FormulaC47H54F6N2O
Molecular Weight776.95 g/mol
Exact Mass776.41
IUPAC Name3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1ccc2ncccc2c1.CC(C)c1cccc2c1CCCC2.COc1cc(C#N)ccc1C(C)C
InChIInChI=1S/C13H18.C12H13N.C11H10F6.C11H13NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)10-5-4-9(7-12)6-11(10)13-3/h5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-6H,1-2H3;4-6,8H,1-3H3
InChIKeyODBFELWKVWJBLC-UHFFFAOYSA-N
XLogP14.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
3-[4-(5-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 10200109
3-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865643
(2-Isoquinolin-7-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10546465
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-6-yl-ethyl)-amine
CID 10713569
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
US9902722, Example 89
CID 118419887
3-(4-((8-(3-(Trifluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865603
3-(4-((8-(3-Fluorophenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865604
3-(4-((8-(3-Ethoxyphenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865605
3-(4-((8-m-Tolylquinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865642
8-(3-Methoxyphenyl)-6-((4-(trifluoromethyl)phenoxy)methyl)quinoline
CID 49866271

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene (CID 159958844) is 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene is CC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1ccc2ncccc2c1.CC(C)c1cccc2c1CCCC2.COc1cc(C#N)ccc1C(C)C.
What is the InChIKey of 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ODBFELWKVWJBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C12H13N.C11H10F6.C11H13NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)10-5-4-9(7-12)6-11(10)13-3/h5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-6H,1-2H3;4-6,8H,1-3H3.
What are the key properties of 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 776.95 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propan-2-ylbenzonitrile;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;6-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159958844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).