5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole

C22H19N3O4 — CID 11058208

IUPAC5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
SMILESCOc1cc(-c2cc3c(cc2CN=[N+]=[N-])OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O4/c1-26-20-9-16(7-8-19(20)27-13-15-5-3-2-4-6-15)18-11-22-21(28-14-29-22)10-17(18)12-24-25-23/h2-11H,12-14H2,1H3
InChIKeyDTQNUQJXEPIMLL-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.48
Rot. Bonds7

About 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole

5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole (PubChem CID 11058208) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
PubChem CID11058208
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
SMILESCOc1cc(-c2cc3c(cc2CN=[N+]=[N-])OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O4/c1-26-20-9-16(7-8-19(20)27-13-15-5-3-2-4-6-15)18-11-22-21(28-14-29-22)10-17(18)12-24-25-23/h2-11H,12-14H2,1H3
InChIKeyDTQNUQJXEPIMLL-UHFFFAOYSA-N
XLogP5.48
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539254
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
2-(azidomethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484713
2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
CID 22661941
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
3-methoxy-4-phenylmethoxyaniline
CID 27226
(1S,2R,6R,7S,8R,12S)-10-(1,3-benzodioxol-5-yl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 125325442
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
2,5-bis(3-methoxy-4-phenylmethoxyphenyl)-3,4-bis(2-methylpropyl)furan
CID 19049290
4-(azidomethyl)-3-phenylmethoxybenzaldehyde
CID 22493927

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole (CID 11058208) is 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole is COc1cc(-c2cc3c(cc2CN=[N+]=[N-])OCO3)ccc1OCc1ccccc1.
What is the InChIKey of 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole?
The InChIKey is DTQNUQJXEPIMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-26-20-9-16(7-8-19(20)27-13-15-5-3-2-4-6-15)18-11-22-21(28-14-29-22)10-17(18)12-24-25-23/h2-11H,12-14H2,1H3.
What are the key properties of 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole?
5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole has a molecular weight of 389.41 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole is sourced from PubChem (CID 11058208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).