[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate

C17H16N3O8P — CID 66678658

IUPAC[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)(O)O)c1
InChIInChI=1S/C17H16N3O8P/c1-24-10-3-4-11(12(7-10)28-29(21,22)23)16-15(18-20-19-16)9-5-13(25-2)17-14(6-9)26-8-27-17/h3-7H,8H2,1-2H3,(H,18,19,20)(H2,21,22,23)
InChIKeyBQQDIUBXUCMEAP-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.36
Rot. Bonds6

About [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate

[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate (PubChem CID 66678658) has the molecular formula C17H16N3O8P and a molecular weight of 421.30 g/mol. Its IUPAC name is [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
PubChem CID66678658
Molecular FormulaC17H16N3O8P
Molecular Weight421.30 g/mol
Exact Mass421.07
IUPAC Name[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)(O)O)c1
InChIInChI=1S/C17H16N3O8P/c1-24-10-3-4-11(12(7-10)28-29(21,22)23)16-15(18-20-19-16)9-5-13(25-2)17-14(6-9)26-8-27-17/h3-7H,8H2,1-2H3,(H,18,19,20)(H2,21,22,23)
InChIKeyBQQDIUBXUCMEAP-UHFFFAOYSA-N
XLogP2.36
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007649
disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
CID 161397723
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
CID 58066614
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
CID 147004068
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 90437752
4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid
CID 166617858

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate (CID 66678658) is [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate is COc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)c(OP(=O)(O)O)c1.
What is the InChIKey of [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is BQQDIUBXUCMEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3O8P/c1-24-10-3-4-11(12(7-10)28-29(21,22)23)16-15(18-20-19-16)9-5-13(25-2)17-14(6-9)26-8-27-17/h3-7H,8H2,1-2H3,(H,18,19,20)(H2,21,22,23).
What are the key properties of [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate?
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 421.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 66678658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).