(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol

C21H25F2N3O5 — CID 45112553

IUPAC(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol
SMILESCOc1cccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)N=[N+]=[N-])OC)c1
InChIInChI=1S/C21H25F2N3O5/c1-28-17-5-3-4-14(6-17)11-30-12-19(29-2)10-21(27)20(25-26-24)13-31-18-8-15(22)7-16(23)9-18/h3-9,19-21,27H,10-13H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyJICORNCJXOVURZ-HKBOAZHASA-N
MW437.44 g/mol
LogP4.01
Rot. Bonds13

About (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol

(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol (PubChem CID 45112553) has the molecular formula C21H25F2N3O5 and a molecular weight of 437.44 g/mol. Its IUPAC name is (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol
PubChem CID45112553
Molecular FormulaC21H25F2N3O5
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol
SMILESCOc1cccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)N=[N+]=[N-])OC)c1
InChIInChI=1S/C21H25F2N3O5/c1-28-17-5-3-4-14(6-17)11-30-12-19(29-2)10-21(27)20(25-26-24)13-31-18-8-15(22)7-16(23)9-18/h3-9,19-21,27H,10-13H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyJICORNCJXOVURZ-HKBOAZHASA-N
XLogP4.01
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol
CID 45112663
1-(2,2-difluoroethoxymethyl)-3-methoxybenzene
CID 88878889
2-(3,5-difluorophenoxy)-1-(3-methoxyphenyl)ethanol
CID 62783956
(2S,3S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-methoxyphenoxy)butan-2-ol
CID 90032368
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
1-(cyclopropylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 43090645
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
3-N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45112336
1-(2-aminophenyl)-2-[(3-methoxyphenyl)methoxy]ethanol
CID 62268099
3-[(3-methoxyphenyl)methoxy]-5-propan-2-yloxyaniline
CID 80752679
2-(3,5-difluorophenoxy)-1-(4-methoxyphenyl)ethanol
CID 62783768
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 2125971

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol?
The IUPAC name of (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol (CID 45112553) is (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol is COc1cccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)N=[N+]=[N-])OC)c1.
What is the InChIKey of (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol?
The InChIKey is JICORNCJXOVURZ-HKBOAZHASA-N. The full InChI is InChI=1S/C21H25F2N3O5/c1-28-17-5-3-4-14(6-17)11-30-12-19(29-2)10-21(27)20(25-26-24)13-31-18-8-15(22)7-16(23)9-18/h3-9,19-21,27H,10-13H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol?
(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol has a molecular weight of 437.44 g/mol, XLogP of 4.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol is sourced from PubChem (CID 45112553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).