5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane

C42H50F2N2O6 — CID 159701037

IUPAC5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
SMILESC.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C24H26FNO3.C17H20FNO3.CH4/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)26-13-6-14-27;1-2-12-4-6-17(15(21)10-12)22-16-7-5-13(11-14(16)18)19-8-3-9-20;/h3-5,7-12,15-16,26-27H,2,6,13-14,17H2,1H3;4-7,10-11,19-21H,2-3,8-9H2,1H3;1H4
InChIKeyMXPUURXSZDZNKN-UHFFFAOYSA-N
MW716.87 g/mol
LogP9.87
Rot. Bonds17

About 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane

5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane (PubChem CID 159701037) has the molecular formula C42H50F2N2O6 and a molecular weight of 716.87 g/mol. Its IUPAC name is 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane.

Molecular Properties

Compound Name5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
PubChem CID159701037
Molecular FormulaC42H50F2N2O6
Molecular Weight716.87 g/mol
Exact Mass716.36
IUPAC Name5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
SMILESC.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C24H26FNO3.C17H20FNO3.CH4/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)26-13-6-14-27;1-2-12-4-6-17(15(21)10-12)22-16-7-5-13(11-14(16)18)19-8-3-9-20;/h3-5,7-12,15-16,26-27H,2,6,13-14,17H2,1H3;4-7,10-11,19-21H,2-3,8-9H2,1H3;1H4
InChIKeyMXPUURXSZDZNKN-UHFFFAOYSA-N
XLogP9.87
TPSA112.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 59.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
CID 59191220
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
CID 143582818
ethyl N-[4-(4-ethyl-2-hydroxyphenoxy)-3-fluorophenyl]carbamate;ethyl N-[4-(4-ethyl-2-methoxyphenoxy)-3-fluorophenyl]carbamate
CID 158233848
2-amino-N-[4-(4-ethyl-2-hydroxyphenoxy)-3-fluorophenyl]ethanesulfonamide
CID 59191391
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
CID 159581179
N-[4-(4-ethyl-2-methoxyphenoxy)-3-fluorophenyl]-4-hydroxybutanamide
CID 59191367
N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
CID 68549012
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene
CID 157184786
N-ethyl-4-(4-ethyl-2-hydroxyphenoxy)-3-fluorobenzenesulfonamide
CID 59191345

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane?
The IUPAC name of 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane (CID 159701037) is 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane.
What is the SMILES notation for 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane?
The canonical SMILES for 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane is C.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1.CCc1ccc(Oc2ccc(NCCCO)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane?
The InChIKey is MXPUURXSZDZNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3.C17H20FNO3.CH4/c1-2-18-9-11-23(24(15-18)28-17-19-7-4-3-5-8-19)29-22-12-10-20(16-21(22)25)26-13-6-14-27;1-2-12-4-6-17(15(21)10-12)22-16-7-5-13(11-14(16)18)19-8-3-9-20;/h3-5,7-12,15-16,26-27H,2,6,13-14,17H2,1H3;4-7,10-11,19-21H,2-3,8-9H2,1H3;1H4.
What are the key properties of 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane?
5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane has a molecular weight of 716.87 g/mol, XLogP of 9.87, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane is sourced from PubChem (CID 159701037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).