1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

C29H30F4O3 — CID 70946090

IUPAC1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
SMILESCCOCc1ccc(C2CCC(COc3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C29H30F4O3/c1-3-35-17-21-10-13-23(27(31)26(21)30)19-6-4-18(5-7-19)16-36-25-15-14-24(28(32)29(25)33)20-8-11-22(34-2)12-9-20/h8-15,18-19H,3-7,16-17H2,1-2H3
InChIKeySWKGPQUDPQZLKB-UHFFFAOYSA-N
MW502.55 g/mol
LogP7.81
Rot. Bonds9

About 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (PubChem CID 70946090) has the molecular formula C29H30F4O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
PubChem CID70946090
Molecular FormulaC29H30F4O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
SMILESCCOCc1ccc(C2CCC(COc3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C29H30F4O3/c1-3-35-17-21-10-13-23(27(31)26(21)30)19-6-4-18(5-7-19)16-36-25-15-14-24(28(32)29(25)33)20-8-11-22(34-2)12-9-20/h8-15,18-19H,3-7,16-17H2,1-2H3
InChIKeySWKGPQUDPQZLKB-UHFFFAOYSA-N
XLogP7.81
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 ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89124531
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
2,3-difluoro-1,4-bis[(4-methylcyclohexyl)oxymethyl]benzene;2,3-difluoro-1,4-bis(4-methylphenyl)benzene;2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;2,3-difluoro-1-methyl-4-propylbenzene;methane
CID 159994168
2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967541
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-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-4-ethyl-2,3-difluorobenzene
CID 58141128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (CID 70946090) is 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is CCOCc1ccc(C2CCC(COc3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
The InChIKey is SWKGPQUDPQZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O3/c1-3-35-17-21-10-13-23(27(31)26(21)30)19-6-4-18(5-7-19)16-36-25-15-14-24(28(32)29(25)33)20-8-11-22(34-2)12-9-20/h8-15,18-19H,3-7,16-17H2,1-2H3.
What are the key properties of 1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene has a molecular weight of 502.55 g/mol, XLogP of 7.81, 9 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-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is sourced from PubChem (CID 70946090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).