1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene

C31H31F5O2 — CID 122643434

IUPAC1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2=CCC(CCCc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)CC2)c(F)c1F
InChIInChI=1S/C31H31F5O2/c1-3-37-26-16-14-23(28(33)30(26)35)20-10-8-19(9-11-20)6-5-7-21-12-13-22(18-25(21)32)24-15-17-27(38-4-2)31(36)29(24)34/h10,12-19H,3-9,11H2,1-2H3
InChIKeyZEHIOAQFFJHKMJ-UHFFFAOYSA-N
MW530.58 g/mol
LogP9.05
Rot. Bonds10

About 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene

1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene (PubChem CID 122643434) has the molecular formula C31H31F5O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
PubChem CID122643434
Molecular FormulaC31H31F5O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2=CCC(CCCc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)CC2)c(F)c1F
InChIInChI=1S/C31H31F5O2/c1-3-37-26-16-14-23(28(33)30(26)35)20-10-8-19(9-11-20)6-5-7-21-12-13-22(18-25(21)32)24-15-17-27(38-4-2)31(36)29(24)34/h10,12-19H,3-9,11H2,1-2H3
InChIKeyZEHIOAQFFJHKMJ-UHFFFAOYSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967533
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856330
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464
2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 142297541
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol
CID 88857225
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77343985
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene?
The IUPAC name of 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene (CID 122643434) is 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene is CCOc1ccc(C2=CCC(CCCc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)CC2)c(F)c1F.
What is the InChIKey of 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene?
The InChIKey is ZEHIOAQFFJHKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5O2/c1-3-37-26-16-14-23(28(33)30(26)35)20-10-8-19(9-11-20)6-5-7-21-12-13-22(18-25(21)32)24-15-17-27(38-4-2)31(36)29(24)34/h10,12-19H,3-9,11H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene?
1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene has a molecular weight of 530.58 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene is sourced from PubChem (CID 122643434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).