1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene

C31H34F4O3 — CID 89430551

IUPAC1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOC1CCC(c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H34F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h8-10,13-17,20,23H,3-7,11-12,18-19H2,1-2H3
InChIKeyWVFLAWJNLXWFMZ-UHFFFAOYSA-N
MW530.60 g/mol
LogP8.73
Rot. Bonds11

About 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene

1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene (PubChem CID 89430551) has the molecular formula C31H34F4O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
PubChem CID89430551
Molecular FormulaC31H34F4O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOC1CCC(c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H34F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h8-10,13-17,20,23H,3-7,11-12,18-19H2,1-2H3
InChIKeyWVFLAWJNLXWFMZ-UHFFFAOYSA-N
XLogP8.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
CID 89430006
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
1-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67734076
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946090
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene (CID 89430551) is 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene is CCCCOC1CCC(c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The InChIKey is WVFLAWJNLXWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h8-10,13-17,20,23H,3-7,11-12,18-19H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene has a molecular weight of 530.60 g/mol, XLogP of 8.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).