4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol

C24H33F2NO5 — CID 67976663

IUPAC4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCOc1cccc(C(F)(F)COCCCCCCNC(O)Cc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C24H33F2NO5/c1-31-21-8-6-7-20(15-21)24(25,26)17-32-12-5-3-2-4-11-27-23(30)14-18-9-10-22(29)19(13-18)16-28/h6-10,13,15,23,27-30H,2-5,11-12,14,16-17H2,1H3
InChIKeyFNRJDPFVVFIMTC-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.71
Rot. Bonds15

About 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 67976663) has the molecular formula C24H33F2NO5 and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID67976663
Molecular FormulaC24H33F2NO5
Molecular Weight453.53 g/mol
Exact Mass453.23
IUPAC Name4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCOc1cccc(C(F)(F)COCCCCCCNC(O)Cc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C24H33F2NO5/c1-31-21-8-6-7-20(15-21)24(25,26)17-32-12-5-3-2-4-11-27-23(30)14-18-9-10-22(29)19(13-18)16-28/h6-10,13,15,23,27-30H,2-5,11-12,14,16-17H2,1H3
InChIKeyFNRJDPFVVFIMTC-UHFFFAOYSA-N
XLogP3.71
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 88537953
4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
CID 69304247
4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 67538069
2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol
CID 71819644
acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol
CID 66844980
[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
CID 140849960
4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 24880210
2-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethyl]phenol
CID 70230717
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69198760
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
2-(hydroxymethyl)-4-[(3-methoxyphenyl)diazenyl]phenol
CID 136794349

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 67976663) is 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol is COc1cccc(C(F)(F)COCCCCCCNC(O)Cc2ccc(O)c(CO)c2)c1.
What is the InChIKey of 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is FNRJDPFVVFIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2NO5/c1-31-21-8-6-7-20(15-21)24(25,26)17-32-12-5-3-2-4-11-27-23(30)14-18-9-10-22(29)19(13-18)16-28/h6-10,13,15,23,27-30H,2-5,11-12,14,16-17H2,1H3.
What are the key properties of 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 453.53 g/mol, XLogP of 3.71, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 67976663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).