5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene

C23H32F2O — CID 134375168

IUPAC5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene
SMILESCCOC1=C=CC=C(C2CCCC(C3CCCCCC3)CC2)C(F)=C1F
InChIInChI=1S/C23H32F2O/c1-2-26-21-14-8-13-20(22(24)23(21)25)19-12-7-11-18(15-16-19)17-9-5-3-4-6-10-17/h8,13,17-19H,2-7,9-12,15-16H2,1H3
InChIKeyKAWKXDOBKZPBQU-UHFFFAOYSA-N
MW362.50 g/mol
LogP7.32
Rot. Bonds4

About 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene

5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene (PubChem CID 134375168) has the molecular formula C23H32F2O and a molecular weight of 362.50 g/mol. Its IUPAC name is 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene
PubChem CID134375168
Molecular FormulaC23H32F2O
Molecular Weight362.50 g/mol
Exact Mass362.24
IUPAC Name5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene
SMILESCCOC1=C=CC=C(C2CCCC(C3CCCCCC3)CC2)C(F)=C1F
InChIInChI=1S/C23H32F2O/c1-2-26-21-14-8-13-20(22(24)23(21)25)19-12-7-11-18(15-16-19)17-9-5-3-4-6-10-17/h8,13,17-19H,2-7,9-12,15-16H2,1H3
InChIKeyKAWKXDOBKZPBQU-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
CID 71103025
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
4-(2,2-Difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
CID 91552862
1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-methylcycloheptane
CID 126727494
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
1,5,7-trifluoro-2-methyl-3-[(2Z,4E,7E)-1,1,3,8-tetrafluoro-2-methyl-5-[4-(5-methylnonan-2-yl)cyclohepta-1,3,6-trien-1-yl]nona-2,4,7-trienoxy]cyclohepta-1,4-diene
CID 134568796
(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene
CID 137398084
4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
CID 138534900
(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
CID 143211258
4-Ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
CID 143211271
7,9-Difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
CID 143211279
(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772417

Frequently Asked Questions

What is the IUPAC name of 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene (CID 134375168) is 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene is CCOC1=C=CC=C(C2CCCC(C3CCCCCC3)CC2)C(F)=C1F.
What is the InChIKey of 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene?
The InChIKey is KAWKXDOBKZPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O/c1-2-26-21-14-8-13-20(22(24)23(21)25)19-12-7-11-18(15-16-19)17-9-5-3-4-6-10-17/h8,13,17-19H,2-7,9-12,15-16H2,1H3.
What are the key properties of 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene?
5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene has a molecular weight of 362.50 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 134375168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).