1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene

C49H68F6O2 — CID 122542505

IUPAC1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
SMILESC/C=C/C1CCC(c2ccc(OCCCCCCCCC(C=C(F)F)CCCCCCCCOc3ccc(C4CCC(/C=C/C)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C49H68F6O2/c1-3-17-36-21-25-39(26-22-36)41-29-31-43(48(54)46(41)52)56-33-15-11-7-5-9-13-19-38(35-45(50)51)20-14-10-6-8-12-16-34-57-44-32-30-42(47(53)49(44)55)40-27-23-37(18-4-2)24-28-40/h3-4,17-18,29-32,35-40H,5-16,19-28,33-34H2,1-2H3/b17-3+,18-4+
InChIKeyMREJXWDSYLKXKG-SCGPFSFSSA-N
MW803.07 g/mol
LogP16.26
Rot. Bonds25

About 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene

1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (PubChem CID 122542505) has the molecular formula C49H68F6O2 and a molecular weight of 803.07 g/mol. Its IUPAC name is 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
PubChem CID122542505
Molecular FormulaC49H68F6O2
Molecular Weight803.07 g/mol
Exact Mass802.51
IUPAC Name1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
SMILESC/C=C/C1CCC(c2ccc(OCCCCCCCCC(C=C(F)F)CCCCCCCCOc3ccc(C4CCC(/C=C/C)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C49H68F6O2/c1-3-17-36-21-25-39(26-22-36)41-29-31-43(48(54)46(41)52)56-33-15-11-7-5-9-13-19-38(35-45(50)51)20-14-10-6-8-12-16-34-57-44-32-30-42(47(53)49(44)55)40-27-23-37(18-4-2)24-28-40/h3-4,17-18,29-32,35-40H,5-16,19-28,33-34H2,1-2H3/b17-3+,18-4+
InChIKeyMREJXWDSYLKXKG-SCGPFSFSSA-N
XLogP16.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene
CID 122542592
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 175685885
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-butoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-pentoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-4-propoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-heptoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-nonoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 157363341
1-butoxy-4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene;1-(2,3-difluoro-4-heptoxyphenyl)-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene;1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene;1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene;1-(2,3-difluoro-4-nonoxyphenyl)-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene;1-(2,3-difluoro-4-octoxyphenyl)-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene;1-(2,3-difluoro-4-pentoxyphenyl)-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene;1-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2,3-difluoro-4-propoxybenzene;1-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 160538419
1-ethoxy-2,3-difluoro-4-[4-(2-fluoroprop-1-enyl)cyclohexyl]benzene
CID 123762040
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?
The IUPAC name of 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (CID 122542505) is 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is C/C=C/C1CCC(c2ccc(OCCCCCCCCC(C=C(F)F)CCCCCCCCOc3ccc(C4CCC(/C=C/C)CC4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?
The InChIKey is MREJXWDSYLKXKG-SCGPFSFSSA-N. The full InChI is InChI=1S/C49H68F6O2/c1-3-17-36-21-25-39(26-22-36)41-29-31-43(48(54)46(41)52)56-33-15-11-7-5-9-13-19-38(35-45(50)51)20-14-10-6-8-12-16-34-57-44-32-30-42(47(53)49(44)55)40-27-23-37(18-4-2)24-28-40/h3-4,17-18,29-32,35-40H,5-16,19-28,33-34H2,1-2H3/b17-3+,18-4+.
What are the key properties of 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?
1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene has a molecular weight of 803.07 g/mol, XLogP of 16.26, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2,2-difluoroethenyl)-17-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]heptadecoxy]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 122542505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).