2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline

C50H54N2 — CID 162286872

IUPAC2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline
SMILESCc1ccc(-c2c(/C=C/C(C)(C)C)c(C3CC3)nc3ccccc23)cc1.Cc1ccc(-c2c(C=CC(C)(C)C)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/2C25H27N/c2*1-17-9-11-18(12-10-17)23-20-7-5-6-8-22(20)26-24(19-13-14-19)21(23)15-16-25(2,3)4/h2*5-12,15-16,19H,13-14H2,1-4H3/b16-15+;
InChIKeyVWJCMJSEVCUQPG-GEEYTBSJSA-N
MW683.00 g/mol
LogP14.29
Rot. Bonds6

About 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline

2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline (PubChem CID 162286872) has the molecular formula C50H54N2 and a molecular weight of 683.00 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline.

Molecular Properties

Compound Name2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline
PubChem CID162286872
Molecular FormulaC50H54N2
Molecular Weight683.00 g/mol
Exact Mass682.43
IUPAC Name2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline
SMILESCc1ccc(-c2c(/C=C/C(C)(C)C)c(C3CC3)nc3ccccc23)cc1.Cc1ccc(-c2c(C=CC(C)(C)C)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/2C25H27N/c2*1-17-9-11-18(12-10-17)23-20-7-5-6-8-22(20)26-24(19-13-14-19)21(23)15-16-25(2,3)4/h2*5-12,15-16,19H,13-14H2,1-4H3/b16-15+;
InChIKeyVWJCMJSEVCUQPG-GEEYTBSJSA-N
XLogP14.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-4-(4-fluorophenyl)-3-(2-methylsulfanylethenyl)quinoline
CID 123797068
(E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-en-1-ol
CID 15480490
(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal
CID 11291558
7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid
CID 123479342
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
2-cyclopropyl-3-[2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)quinoline
CID 175698373
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-amine
CID 163732207
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline?
The IUPAC name of 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline (CID 162286872) is 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline.
What is the SMILES notation for 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline?
The canonical SMILES for 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline is Cc1ccc(-c2c(/C=C/C(C)(C)C)c(C3CC3)nc3ccccc23)cc1.Cc1ccc(-c2c(C=CC(C)(C)C)c(C3CC3)nc3ccccc23)cc1.
What is the InChIKey of 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline?
The InChIKey is VWJCMJSEVCUQPG-GEEYTBSJSA-N. The full InChI is InChI=1S/2C25H27N/c2*1-17-9-11-18(12-10-17)23-20-7-5-6-8-22(20)26-24(19-13-14-19)21(23)15-16-25(2,3)4/h2*5-12,15-16,19H,13-14H2,1-4H3/b16-15+;.
What are the key properties of 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline?
2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline has a molecular weight of 683.00 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline is sourced from PubChem (CID 162286872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).