1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

C25H36I2O — CID 138571749

IUPAC1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(I)c3I)CC2)CC1
InChIInChI=1S/C25H36I2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeyUIJSSTCCMMBHJL-UHFFFAOYSA-N
MW606.37 g/mol
LogP8.86
Rot. Bonds8

About 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 138571749) has the molecular formula C25H36I2O and a molecular weight of 606.37 g/mol. Its IUPAC name is 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID138571749
Molecular FormulaC25H36I2O
Molecular Weight606.37 g/mol
Exact Mass606.09
IUPAC Name1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(I)c3I)CC2)CC1
InChIInChI=1S/C25H36I2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeyUIJSSTCCMMBHJL-UHFFFAOYSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.37
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 67740337
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
CID 67739819

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (CID 138571749) is 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is CCCCCC1CCC(C2CC=C(c3ccc(OCC)c(I)c3I)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is UIJSSTCCMMBHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36I2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 606.37 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 138571749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).