2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane

C31H35F3O — CID 89124759

IUPAC2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
SMILESC/C=C/C1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H35F3O/c1-2-3-20-4-11-23(12-5-20)27-17-14-24(30(33)31(27)34)13-8-21-6-9-22(10-7-21)26-16-15-25(18-28(26)32)29-19-35-29/h2-3,11,14-18,20-22,29H,4-10,12-13,19H2,1H3/b3-2+
InChIKeyNLFIHYYJJZBPPE-NSCUHMNNSA-N
MW480.61 g/mol
LogP8.84
Rot. Bonds7

About 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane

2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane (PubChem CID 89124759) has the molecular formula C31H35F3O and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
PubChem CID89124759
Molecular FormulaC31H35F3O
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
SMILESC/C=C/C1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H35F3O/c1-2-3-20-4-11-23(12-5-20)27-17-14-24(30(33)31(27)34)13-8-21-6-9-22(10-7-21)26-16-15-25(18-28(26)32)29-19-35-29/h2-3,11,14-18,20-22,29H,4-10,12-13,19H2,1H3/b3-2+
InChIKeyNLFIHYYJJZBPPE-NSCUHMNNSA-N
XLogP8.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88963853
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
CID 89430015
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
CID 67731982
2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene
CID 76631728
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803
1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453582
2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967552
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane (CID 89124759) is 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane is C/C=C/C1CC=C(c2ccc(CCC3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane?
The InChIKey is NLFIHYYJJZBPPE-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H35F3O/c1-2-3-20-4-11-23(12-5-20)27-17-14-24(30(33)31(27)34)13-8-21-6-9-22(10-7-21)26-16-15-25(18-28(26)32)29-19-35-29/h2-3,11,14-18,20-22,29H,4-10,12-13,19H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane?
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane has a molecular weight of 480.61 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 89124759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).