2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane

C29H36F4O — CID 58535326

IUPAC2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C29H36F4O/c1-3-5-18-7-10-20(11-8-18)21-12-13-22(27(31)26(21)30)23-14-15-24(29(33)28(23)32)25-16-9-19(6-4-2)17-34-25/h12-15,18-20,25H,3-11,16-17H2,1-2H3
InChIKeyHZWZIMCHYXYIEQ-UHFFFAOYSA-N
MW476.60 g/mol
LogP9.25
Rot. Bonds7

About 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane

2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 58535326) has the molecular formula C29H36F4O and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
PubChem CID58535326
Molecular FormulaC29H36F4O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C29H36F4O/c1-3-5-18-7-10-20(11-8-18)21-12-13-22(27(31)26(21)30)23-14-15-24(29(33)28(23)32)25-16-9-19(6-4-2)17-34-25/h12-15,18-20,25H,3-11,16-17H2,1-2H3
InChIKeyHZWZIMCHYXYIEQ-UHFFFAOYSA-N
XLogP9.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
CID 67968682
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (CID 58535326) is 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The InChIKey is HZWZIMCHYXYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O/c1-3-5-18-7-10-20(11-8-18)21-12-13-22(27(31)26(21)30)23-14-15-24(29(33)28(23)32)25-16-9-19(6-4-2)17-34-25/h12-15,18-20,25H,3-11,16-17H2,1-2H3.
What are the key properties of 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 476.60 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane is sourced from PubChem (CID 58535326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).