2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene

C34H37F3O — CID 67731642

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
SMILESC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C34H37F3O/c1-3-5-6-7-8-22-38-32-21-20-30(33(36)34(32)37)27-16-14-25(15-17-27)28-18-19-29(31(35)23-28)26-12-10-24(9-4-2)11-13-26/h4,9,12,14-21,23-24H,3,5-8,10-11,13,22H2,1-2H3/b9-4+
InChIKeyBXXHLNKOKXDSAS-RUDMXATFSA-N
MW518.66 g/mol
LogP10.55
Rot. Bonds11

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene (PubChem CID 67731642) has the molecular formula C34H37F3O and a molecular weight of 518.66 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
PubChem CID67731642
Molecular FormulaC34H37F3O
Molecular Weight518.66 g/mol
Exact Mass518.28
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
SMILESC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C34H37F3O/c1-3-5-6-7-8-22-38-32-21-20-30(33(36)34(32)37)27-16-14-25(15-17-27)28-18-19-29(31(35)23-28)26-12-10-24(9-4-2)11-13-26/h4,9,12,14-21,23-24H,3,5-8,10-11,13,22H2,1-2H3/b9-4+
InChIKeyBXXHLNKOKXDSAS-RUDMXATFSA-N
XLogP10.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
CID 77343719
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
CID 67739673
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67731617
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67731697
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 77345723
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345698
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731204
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734958

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene (CID 67731642) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene is C/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene?
The InChIKey is BXXHLNKOKXDSAS-RUDMXATFSA-N. The full InChI is InChI=1S/C34H37F3O/c1-3-5-6-7-8-22-38-32-21-20-30(33(36)34(32)37)27-16-14-25(15-17-27)28-18-19-29(31(35)23-28)26-12-10-24(9-4-2)11-13-26/h4,9,12,14-21,23-24H,3,5-8,10-11,13,22H2,1-2H3/b9-4+.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene has a molecular weight of 518.66 g/mol, XLogP of 10.55, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene is sourced from PubChem (CID 67731642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).