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

C29H26F6O2 — CID 88967533

IUPAC1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(CCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H26F6O2/c1-3-37-23-15-13-21(27(33)29(23)35)20-11-10-18(24(30)26(20)32)9-6-16-4-7-17(8-5-16)19-12-14-22(36-2)28(34)25(19)31/h7,10-16H,3-6,8-9H2,1-2H3
InChIKeyJLEVKJPEERLZOG-UHFFFAOYSA-N
MW520.51 g/mol
LogP8.41
Rot. Bonds8

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

1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene (PubChem CID 88967533) has the molecular formula C29H26F6O2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
PubChem CID88967533
Molecular FormulaC29H26F6O2
Molecular Weight520.51 g/mol
Exact Mass520.18
IUPAC Name1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(CCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H26F6O2/c1-3-37-23-15-13-21(27(33)29(23)35)20-11-10-18(24(30)26(20)32)9-6-16-4-7-17(8-5-16)19-12-14-22(36-2)28(34)25(19)31/h7,10-16H,3-6,8-9H2,1-2H3
InChIKeyJLEVKJPEERLZOG-UHFFFAOYSA-N
XLogP8.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856330
1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967649
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
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
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-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
CID 122643434
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
1-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453637
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-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
CID 88857230
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The IUPAC name of 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) is 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is CCOc1ccc(-c2ccc(CCC3CC=C(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The InChIKey is JLEVKJPEERLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O2/c1-3-37-23-15-13-21(27(33)29(23)35)20-11-10-18(24(30)26(20)32)9-6-16-4-7-17(8-5-16)19-12-14-22(36-2)28(34)25(19)31/h7,10-16H,3-6,8-9H2,1-2H3.
What are the key properties of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene has a molecular weight of 520.51 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is sourced from PubChem (CID 88967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).