but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine

C31H52FN3 — CID 143005239

IUPACbut-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine
SMILESC=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F.C=CCC.C=CN.CC.CC
InChIInChI=1S/C21H27FN2.C4H8.C2H5N.2C2H6/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22;1-3-4-2;1-2-3;2*1-2/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3;3H,1,4H2,2H3;2H,1,3H2;2*1-2H3/b9-5-,16-4+;;;;
InChIKeyGQQOZFZZHDCNAJ-SEQCWTBRSA-N
MW485.78 g/mol
LogP7.60
Rot. Bonds6

About but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine

but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine (PubChem CID 143005239) has the molecular formula C31H52FN3 and a molecular weight of 485.78 g/mol. Its IUPAC name is but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine.

Molecular Properties

Compound Namebut-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine
PubChem CID143005239
Molecular FormulaC31H52FN3
Molecular Weight485.78 g/mol
Exact Mass485.41
IUPAC Namebut-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine
SMILESC=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F.C=CCC.C=CN.CC.CC
InChIInChI=1S/C21H27FN2.C4H8.C2H5N.2C2H6/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22;1-3-4-2;1-2-3;2*1-2/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3;3H,1,4H2,2H3;2H,1,3H2;2*1-2H3/b9-5-,16-4+;;;;
InChIKeyGQQOZFZZHDCNAJ-SEQCWTBRSA-N
XLogP7.60
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine with MolForge

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Launch Full Analysis

Related Compounds

6-[(3-Fluoropyrrolidin-1-yl)methyl]-2-methyl-1,2-dihydropyridine
CID 90305531
N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 130182728
(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine
CID 155001823
(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
CID 155002007
(4Z)-5-(3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)penta-1,4-dien-2-amine
CID 155002075
N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
CID 166711591
(2E,3E)-2-ethylidene-3-(1-fluoroethylidene)-1-pyrrolidin-3-ylpyrrole
CID 168939747
2-fluoro-1-N-[(4Z,6E)-7-methyl-3-methylidene-6-[(3S)-3-methylpyrrolidin-1-yl]nona-1,4,6-trien-2-yl]propane-1,2-diamine
CID 173873359
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrrolidin-3-amine
CID 142337278
4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole
CID 143005240
(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
CID 153380018
1-[1-[2-(Dimethylamino)ethyl]-7,7a-dihydroindol-6-yl]pyrrolidin-3-amine
CID 70188326

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine?
The IUPAC name of but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine (CID 143005239) is but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine.
What is the SMILES notation for but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine?
The canonical SMILES for but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine is C=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F.C=CCC.C=CN.CC.CC.
What is the InChIKey of but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine?
The InChIKey is GQQOZFZZHDCNAJ-SEQCWTBRSA-N. The full InChI is InChI=1S/C21H27FN2.C4H8.C2H5N.2C2H6/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22;1-3-4-2;1-2-3;2*1-2/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3;3H,1,4H2,2H3;2H,1,3H2;2*1-2H3/b9-5-,16-4+;;;;.
What are the key properties of but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine?
but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine has a molecular weight of 485.78 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine is sourced from PubChem (CID 143005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).