1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one

C43H62F4O7 — CID 134277404

IUPAC1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one
SMILESCCOc1ccc(OCC2CCC(OCCCCCCCC(=O)CCCCCCCOC3CCC(COc4ccc(O)c(F)c4F)CC3)CC2)c(F)c1F
InChIInChI=1S/C43H62F4O7/c1-2-50-37-25-26-39(43(47)42(37)46)54-30-32-17-21-35(22-18-32)52-28-12-8-4-6-10-14-33(48)13-9-5-3-7-11-27-51-34-19-15-31(16-20-34)29-53-38-24-23-36(49)40(44)41(38)45/h23-26,31-32,34-35,49H,2-22,27-30H2,1H3
InChIKeyLCGYFGDYBMDXOL-UHFFFAOYSA-N
MW766.95 g/mol
LogP11.21
Rot. Bonds26

About 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one

1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one (PubChem CID 134277404) has the molecular formula C43H62F4O7 and a molecular weight of 766.95 g/mol. Its IUPAC name is 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one.

Molecular Properties

Compound Name1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one
PubChem CID134277404
Molecular FormulaC43H62F4O7
Molecular Weight766.95 g/mol
Exact Mass766.44
IUPAC Name1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one
SMILESCCOc1ccc(OCC2CCC(OCCCCCCCC(=O)CCCCCCCOC3CCC(COc4ccc(O)c(F)c4F)CC3)CC2)c(F)c1F
InChIInChI=1S/C43H62F4O7/c1-2-50-37-25-26-39(43(47)42(37)46)54-30-32-17-21-35(22-18-32)52-28-12-8-4-6-10-14-33(48)13-9-5-3-7-11-27-51-34-19-15-31(16-20-34)29-53-38-24-23-36(49)40(44)41(38)45/h23-26,31-32,34-35,49H,2-22,27-30H2,1H3
InChIKeyLCGYFGDYBMDXOL-UHFFFAOYSA-N
XLogP11.21
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one with MolForge

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Launch Full Analysis

Related Compounds

1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
CID 161097094
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one
CID 134277421
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
CID 134190907
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
2-fluoro-1-(4-fluorophenyl)-3-[(4-hexoxycyclohexyl)methoxy]benzene
CID 173376489
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967376
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
CID 177267198
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one?
The IUPAC name of 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one (CID 134277404) is 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one.
What is the SMILES notation for 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one?
The canonical SMILES for 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one is CCOc1ccc(OCC2CCC(OCCCCCCCC(=O)CCCCCCCOC3CCC(COc4ccc(O)c(F)c4F)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one?
The InChIKey is LCGYFGDYBMDXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62F4O7/c1-2-50-37-25-26-39(43(47)42(37)46)54-30-32-17-21-35(22-18-32)52-28-12-8-4-6-10-14-33(48)13-9-5-3-7-11-27-51-34-19-15-31(16-20-34)29-53-38-24-23-36(49)40(44)41(38)45/h23-26,31-32,34-35,49H,2-22,27-30H2,1H3.
What are the key properties of 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one?
1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one has a molecular weight of 766.95 g/mol, XLogP of 11.21, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluoro-4-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one is sourced from PubChem (CID 134277404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).