1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene

C28H24F6O3 — CID 88967649

IUPAC1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(OCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H24F6O3/c1-3-36-21-12-9-18(24(30)27(21)33)19-10-13-22(28(34)25(19)31)37-14-15-4-6-16(7-5-15)17-8-11-20(35-2)26(32)23(17)29/h6,8-13,15H,3-5,7,14H2,1-2H3
InChIKeyZIGHQQXLOAGZHA-UHFFFAOYSA-N
MW522.49 g/mol
LogP7.86
Rot. Bonds8

About 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene

1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene (PubChem CID 88967649) has the molecular formula C28H24F6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
PubChem CID88967649
Molecular FormulaC28H24F6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Name1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(OCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H24F6O3/c1-3-36-21-12-9-18(24(30)27(21)33)19-10-13-22(28(34)25(19)31)37-14-15-4-6-16(7-5-15)17-8-11-20(35-2)26(32)23(17)29/h6,8-13,15H,3-5,7,14H2,1-2H3
InChIKeyZIGHQQXLOAGZHA-UHFFFAOYSA-N
XLogP7.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
CID 88857230
1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856344
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856330
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88857341
1-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453637
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]propan-1-ol
CID 88893818
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-propoxy-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 142297541

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene (CID 88967649) is 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is CCOc1ccc(-c2ccc(OCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The InChIKey is ZIGHQQXLOAGZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6O3/c1-3-36-21-12-9-18(24(30)27(21)33)19-10-13-22(28(34)25(19)31)37-14-15-4-6-16(7-5-15)17-8-11-20(35-2)26(32)23(17)29/h6,8-13,15H,3-5,7,14H2,1-2H3.
What are the key properties of 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene has a molecular weight of 522.49 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is sourced from PubChem (CID 88967649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).