[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine

C28H39F3N2 — CID 143484811

IUPAC[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine
SMILESC=C(C)/C=C\C(=C/C)C(=C)CCC1CCCCC1.FC(F)(F)C1CN=C(C2=CCCN=C2)C1
InChIInChI=1S/C18H28.C10H11F3N2/c1-5-18(14-11-15(2)3)16(4)12-13-17-9-7-6-8-10-17;11-10(12,13)8-4-9(15-6-8)7-2-1-3-14-5-7/h5,11,14,17H,2,4,6-10,12-13H2,1,3H3;2,5,8H,1,3-4,6H2/b14-11-,18-5-;
InChIKeyDEYVISNHAXRSHA-YCGYKKFESA-N
MW460.63 g/mol
LogP8.39
Rot. Bonds7

About [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine

[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine (PubChem CID 143484811) has the molecular formula C28H39F3N2 and a molecular weight of 460.63 g/mol. Its IUPAC name is [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine
PubChem CID143484811
Molecular FormulaC28H39F3N2
Molecular Weight460.63 g/mol
Exact Mass460.31
IUPAC Name[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine
SMILESC=C(C)/C=C\C(=C/C)C(=C)CCC1CCCCC1.FC(F)(F)C1CN=C(C2=CCCN=C2)C1
InChIInChI=1S/C18H28.C10H11F3N2/c1-5-18(14-11-15(2)3)16(4)12-13-17-9-7-6-8-10-17;11-10(12,13)8-4-9(15-6-8)7-2-1-3-14-5-7/h5,11,14,17H,2,4,6-10,12-13H2,1,3H3;2,5,8H,1,3-4,6H2/b14-11-,18-5-;
InChIKeyDEYVISNHAXRSHA-YCGYKKFESA-N
XLogP8.39
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine
CID 88913474
4-(3-fluoro-4-methylcyclopenta-1,4-dien-1-yl)-N-[2-propylimino-1-(2,3,4,5-tetrahydropyridin-3-yl)ethyl]cyclohex-2-en-1-imine
CID 123345292
(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine
CID 129171318
4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
CID 134299385
(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine
CID 155347505
2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole
CID 163990145
6-(2-cyclohexylethyl)-2-methylcyclohexa-1,3-diene;methane;3-methylidene-5-N-propan-2-ylidene-2-N-[(Z)-prop-1-enyl]pentane-2,5-diimine
CID 142189215
(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane
CID 143756250

Frequently Asked Questions

What is the IUPAC name of [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine?
The IUPAC name of [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine (CID 143484811) is [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine.
What is the SMILES notation for [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine?
The canonical SMILES for [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine is C=C(C)/C=C\C(=C/C)C(=C)CCC1CCCCC1.FC(F)(F)C1CN=C(C2=CCCN=C2)C1.
What is the InChIKey of [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine?
The InChIKey is DEYVISNHAXRSHA-YCGYKKFESA-N. The full InChI is InChI=1S/C18H28.C10H11F3N2/c1-5-18(14-11-15(2)3)16(4)12-13-17-9-7-6-8-10-17;11-10(12,13)8-4-9(15-6-8)7-2-1-3-14-5-7/h5,11,14,17H,2,4,6-10,12-13H2,1,3H3;2,5,8H,1,3-4,6H2/b14-11-,18-5-;.
What are the key properties of [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine?
[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine has a molecular weight of 460.63 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine is sourced from PubChem (CID 143484811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).