1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene

C25H28F4O2 — CID 20576251

IUPAC1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene
SMILESCC/C=C/CC1CCC(c2ccc(OC(F)(F)c3ccc(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F4O2/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)31-25(28,29)21-15-16-22(30-2)24(27)23(21)26/h4-5,11-18H,3,6-10H2,1-2H3/b5-4+
InChIKeyDGJIUYRKFGSDHD-SNAWJCMRSA-N
MW436.49 g/mol
LogP7.73
Rot. Bonds8

About 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene

1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 20576251) has the molecular formula C25H28F4O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene
PubChem CID20576251
Molecular FormulaC25H28F4O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene
SMILESCC/C=C/CC1CCC(c2ccc(OC(F)(F)c3ccc(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F4O2/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)31-25(28,29)21-15-16-22(30-2)24(27)23(21)26/h4-5,11-18H,3,6-10H2,1-2H3/b5-4+
InChIKeyDGJIUYRKFGSDHD-SNAWJCMRSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
1-[4-[4-(2,2-difluoropropyl)cyclohexyl]phenoxy]-2,3-difluoro-4-methoxybenzene
CID 118967041
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
1-ethoxy-4-[(E)-3-[4-(4-ethylcyclohexyl)phenoxy]-3,3-difluoroprop-1-enyl]-2,3-difluorobenzene
CID 89316042
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane
CID 137329298
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1-butyl-4-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(2,3-difluoro-4-methoxyphenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-ethylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-methylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-pentylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-propylcycloheptane
CID 161335480
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene (CID 20576251) is 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene is CC/C=C/CC1CCC(c2ccc(OC(F)(F)c3ccc(OC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is DGJIUYRKFGSDHD-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H28F4O2/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)31-25(28,29)21-15-16-22(30-2)24(27)23(21)26/h4-5,11-18H,3,6-10H2,1-2H3/b5-4+.
What are the key properties of 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene?
1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 436.49 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenoxy]methyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 20576251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).