2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

C22H27F2NO — CID 142128984

IUPAC2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCCCCC1=CC(OCC)C(C2CCC(c3c(F)cccc3F)=N2)C=C1
InChIInChI=1S/C22H27F2NO/c1-3-5-7-15-10-11-16(21(14-15)26-4-2)19-12-13-20(25-19)22-17(23)8-6-9-18(22)24/h6,8-11,14,16,19,21H,3-5,7,12-13H2,1-2H3
InChIKeyLIFZIPSDCWCZTM-UHFFFAOYSA-N
MW359.46 g/mol
LogP5.62
Rot. Bonds7

About 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 142128984) has the molecular formula C22H27F2NO and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID142128984
Molecular FormulaC22H27F2NO
Molecular Weight359.46 g/mol
Exact Mass359.21
IUPAC Name2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCCCCC1=CC(OCC)C(C2CCC(c3c(F)cccc3F)=N2)C=C1
InChIInChI=1S/C22H27F2NO/c1-3-5-7-15-10-11-16(21(14-15)26-4-2)19-12-13-20(25-19)22-17(23)8-6-9-18(22)24/h6,8-11,14,16,19,21H,3-5,7,12-13H2,1-2H3
InChIKeyLIFZIPSDCWCZTM-UHFFFAOYSA-N
XLogP5.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-benzyl-2-[(E)-2-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142826
[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
CID 139250979
[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
CID 139250989
(5S)-5-ethyl-5-fluoro-2,6-diphenyl-4,6-dihydro-1,3-oxazine
CID 154714049
(5S)-5-fluoro-5-methyl-2,6-diphenyl-4,6-dihydro-1,3-oxazine
CID 154714281
2-(2,6-difluorophenyl)-4-methyl-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 54068833
2-(2,6-difluorophenyl)-4-(2-phenylethyl)-5,6-dihydro-4H-1,3-oxazine
CID 54526366
2-(2,6-Difluorophenyl)-4-hexyl-4,5-dihydro-1,3-oxazole
CID 67847861
1-[(1R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87681449
1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87682327
[1-(2-fluorophenyl)-1-methoxypropan-2-yl] N-(3-methylcyclopentyl)ethanimidate
CID 123822781
N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
CID 123927495

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (CID 142128984) is 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is CCCCC1=CC(OCC)C(C2CCC(c3c(F)cccc3F)=N2)C=C1.
What is the InChIKey of 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is LIFZIPSDCWCZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO/c1-3-5-7-15-10-11-16(21(14-15)26-4-2)19-12-13-20(25-19)22-17(23)8-6-9-18(22)24/h6,8-11,14,16,19,21H,3-5,7,12-13H2,1-2H3.
What are the key properties of 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 359.46 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-6-ethoxycyclohexa-2,4-dien-1-yl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142128984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).