(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol

C37H39F3O2 — CID 88998401

IUPAC(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/O)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C37H39F3O2/c1-2-23-42-35-21-20-33(36(39)37(35)40)30-16-14-29(15-17-30)32-19-18-31(24-34(32)38)28-12-10-27(11-13-28)26-8-6-25(7-9-26)5-3-4-22-41/h2,4,12,14-22,24-27,41H,1,3,5-11,13,23H2/b22-4+
InChIKeyPXMQOUVTQJKLFL-LKNXVUQUSA-N
MW572.71 g/mol
LogP10.84
Rot. Bonds10

About (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol

(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol (PubChem CID 88998401) has the molecular formula C37H39F3O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol
PubChem CID88998401
Molecular FormulaC37H39F3O2
Molecular Weight572.71 g/mol
Exact Mass572.29
IUPAC Name(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/O)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C37H39F3O2/c1-2-23-42-35-21-20-33(36(39)37(35)40)30-16-14-29(15-17-30)32-19-18-31(24-34(32)38)28-12-10-27(11-13-28)26-8-6-25(7-9-26)5-3-4-22-41/h2,4,12,14-22,24-27,41H,1,3,5-11,13,23H2/b22-4+
InChIKeyPXMQOUVTQJKLFL-LKNXVUQUSA-N
XLogP10.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol with MolForge

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67739466
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67739355
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 77345719
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
CID 67739819
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345703
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 77345723
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol?
The IUPAC name of (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol (CID 88998401) is (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol.
What is the SMILES notation for (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol?
The canonical SMILES for (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/O)CC5)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol?
The InChIKey is PXMQOUVTQJKLFL-LKNXVUQUSA-N. The full InChI is InChI=1S/C37H39F3O2/c1-2-23-42-35-21-20-33(36(39)37(35)40)30-16-14-29(15-17-30)32-19-18-31(24-34(32)38)28-12-10-27(11-13-28)26-8-6-25(7-9-26)5-3-4-22-41/h2,4,12,14-22,24-27,41H,1,3,5-11,13,23H2/b22-4+.
What are the key properties of (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol?
(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol has a molecular weight of 572.71 g/mol, XLogP of 10.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol is sourced from PubChem (CID 88998401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).