(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole

C23H31FN2 — CID 155062495

IUPAC(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole
SMILESC=C(F)/C(=C(C)\C=C(/C)C1=CN1)C(C)C1=C(CCC)/C(=C/C=C\C)CN1
InChIInChI=1S/C23H31FN2/c1-7-9-11-19-13-26-23(20(19)10-8-2)17(5)22(18(6)24)16(4)12-15(3)21-14-25-21/h7,9,11-12,14,17,25-26H,6,8,10,13H2,1-5H3/b9-7-,15-12+,19-11+,22-16-
InChIKeyKYMBKUPFELMMCH-ZEYKFGLESA-N
MW354.51 g/mol
LogP5.97
Rot. Bonds8

About (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole

(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole (PubChem CID 155062495) has the molecular formula C23H31FN2 and a molecular weight of 354.51 g/mol. Its IUPAC name is (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole.

Molecular Properties

Compound Name(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole
PubChem CID155062495
Molecular FormulaC23H31FN2
Molecular Weight354.51 g/mol
Exact Mass354.25
IUPAC Name(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole
SMILESC=C(F)/C(=C(C)\C=C(/C)C1=CN1)C(C)C1=C(CCC)/C(=C/C=C\C)CN1
InChIInChI=1S/C23H31FN2/c1-7-9-11-19-13-26-23(20(19)10-8-2)17(5)22(18(6)24)16(4)12-15(3)21-14-25-21/h7,9,11-12,14,17,25-26H,6,8,10,13H2,1-5H3/b9-7-,15-12+,19-11+,22-16-
InChIKeyKYMBKUPFELMMCH-ZEYKFGLESA-N
XLogP5.97
TPSA33.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole with MolForge

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine
CID 89270695
N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
CID 126583206
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
[2-Ethyl-6-(2-fluoro-1,2-dihydropyridin-5-yl)-1-methyl-2,3,6,7-tetrahydroindol-3-yl]methanamine
CID 134581918
(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
CID 135294948
N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine
CID 137414307
(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine
CID 137447140
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
CID 137465227
ethenyl-[(2R)-1-[3-fluoro-2-[(3R)-pyrrolidin-1-ium-3-yl]cyclohexa-1,3-dien-1-yl]but-3-en-2-yl]azanium
CID 144041400

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole?
The IUPAC name of (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole (CID 155062495) is (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole.
What is the SMILES notation for (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole?
The canonical SMILES for (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole is C=C(F)/C(=C(C)\C=C(/C)C1=CN1)C(C)C1=C(CCC)/C(=C/C=C\C)CN1.
What is the InChIKey of (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole?
The InChIKey is KYMBKUPFELMMCH-ZEYKFGLESA-N. The full InChI is InChI=1S/C23H31FN2/c1-7-9-11-19-13-26-23(20(19)10-8-2)17(5)22(18(6)24)16(4)12-15(3)21-14-25-21/h7,9,11-12,14,17,25-26H,6,8,10,13H2,1-5H3/b9-7-,15-12+,19-11+,22-16-.
What are the key properties of (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole?
(3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole has a molecular weight of 354.51 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(3Z,5E)-6-(1H-azirin-2-yl)-3-(1-fluoroethenyl)-4-methylhepta-3,5-dien-2-yl]-3-[(Z)-but-2-enylidene]-4-propyl-1,2-dihydropyrrole is sourced from PubChem (CID 155062495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).