1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

C30H44F2O4 — CID 58942461

IUPAC1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3
InChIKeyKTDNDZRAHYPIHB-UHFFFAOYSA-N
MW506.67 g/mol
LogP8.16
Rot. Bonds9

About 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (PubChem CID 58942461) has the molecular formula C30H44F2O4 and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
PubChem CID58942461
Molecular FormulaC30H44F2O4
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3
InChIKeyKTDNDZRAHYPIHB-UHFFFAOYSA-N
XLogP8.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[difluoro-[4-[4-(5-pentan-2-yloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 158235375
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
CID 162561142
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
1-[2-hydroxy-4-[5-(4-propylcyclohexyl)oxan-2-yl]phenyl]butan-1-one
CID 58942424
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
6-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]cyclohexyl]oxan-3-ol
CID 145421674
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The IUPAC name of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (CID 58942461) is 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is CCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1.
What is the InChIKey of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The InChIKey is KTDNDZRAHYPIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3.
What are the key properties of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one has a molecular weight of 506.67 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is sourced from PubChem (CID 58942461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).