1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene

C29H30F4O3 — CID 89430115

IUPAC1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H30F4O3/c1-3-34-21-11-9-20(10-12-21)23-14-16-25(29(33)27(23)31)36-17-18-5-7-19(8-6-18)22-13-15-24(35-4-2)28(32)26(22)30/h9-16,18-19H,3-8,17H2,1-2H3
InChIKeyRZAJIJCMONZPQO-UHFFFAOYSA-N
MW502.55 g/mol
LogP8.06
Rot. Bonds9

About 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene

1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89430115) has the molecular formula C29H30F4O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID89430115
Molecular FormulaC29H30F4O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H30F4O3/c1-3-34-21-11-9-20(10-12-21)23-14-16-25(29(33)27(23)31)36-17-18-5-7-19(8-6-18)22-13-15-24(35-4-2)28(32)26(22)30/h9-16,18-19H,3-8,17H2,1-2H3
InChIKeyRZAJIJCMONZPQO-UHFFFAOYSA-N
XLogP8.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946090
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline
CID 162009998
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 143909194
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
CID 88857111
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene (CID 89430115) is 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene is CCOc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)cc1.
What is the InChIKey of 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is RZAJIJCMONZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O3/c1-3-34-21-11-9-20(10-12-21)23-14-16-25(29(33)27(23)31)36-17-18-5-7-19(8-6-18)22-13-15-24(35-4-2)28(32)26(22)30/h9-16,18-19H,3-8,17H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 502.55 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).