2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene

C28H36F2O — CID 134358629

IUPAC2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
SMILESC/C=C\Oc1ccc(-c2ccc(C3CCC(CCCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C28H36F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h4,14-22H,3,5-13H2,1-2H3/b20-4-
InChIKeyBWDRIKWSILJLMA-YQLNASGTSA-N
MW426.59 g/mol
LogP9.18
Rot. Bonds10

About 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene

2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene (PubChem CID 134358629) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
PubChem CID134358629
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
SMILESC/C=C\Oc1ccc(-c2ccc(C3CCC(CCCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C28H36F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h4,14-22H,3,5-13H2,1-2H3/b20-4-
InChIKeyBWDRIKWSILJLMA-YQLNASGTSA-N
XLogP9.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
CID 77343500
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886183

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene (CID 134358629) is 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene is C/C=C\Oc1ccc(-c2ccc(C3CCC(CCCCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene?
The InChIKey is BWDRIKWSILJLMA-YQLNASGTSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(31-20-4-2)28(30)27(25)29/h4,14-22H,3,5-13H2,1-2H3/b20-4-.
What are the key properties of 2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene?
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene has a molecular weight of 426.59 g/mol, XLogP of 9.18, 10 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-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene is sourced from PubChem (CID 134358629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).