2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene

C31H40F2O2 — CID 123181388

IUPAC2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
SMILESCC=COc1ccc(-c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H40F2O2/c1-3-5-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-35-27-16-14-26(15-17-27)28-18-19-29(34-20-4-2)31(33)30(28)32/h4,14-20,22-25H,3,5-13,21H2,1-2H3
InChIKeyVIGDZYFYWSMNFQ-UHFFFAOYSA-N
MW482.66 g/mol
LogP9.34
Rot. Bonds9

About 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene

2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene (PubChem CID 123181388) has the molecular formula C31H40F2O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
PubChem CID123181388
Molecular FormulaC31H40F2O2
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
SMILESCC=COc1ccc(-c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H40F2O2/c1-3-5-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-35-27-16-14-26(15-17-27)28-18-19-29(34-20-4-2)31(33)30(28)32/h4,14-20,22-25H,3,5-13,21H2,1-2H3
InChIKeyVIGDZYFYWSMNFQ-UHFFFAOYSA-N
XLogP9.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
CID 123766856
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161576
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 90161639
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-methoxy-4-(4-propylcyclohexyl)benzene
CID 162050662
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 154607199
2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-[(E)-prop-1-enoxy]benzene
CID 90161461
1-[2,3-difluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90164821
1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
CID 67730976

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene (CID 123181388) is 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene is CC=COc1ccc(-c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene?
The InChIKey is VIGDZYFYWSMNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O2/c1-3-5-22-6-10-24(11-7-22)25-12-8-23(9-13-25)21-35-27-16-14-26(15-17-27)28-18-19-29(34-20-4-2)31(33)30(28)32/h4,14-20,22-25H,3,5-13,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene?
2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene has a molecular weight of 482.66 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene is sourced from PubChem (CID 123181388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).