ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate

C20H24N3O8P — CID 58987633

IUPACethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
SMILESCCOP(=O)(O)Oc1cc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C20H24N3O8P/c1-6-30-32(24,25)31-17-9-13(7-8-16(17)26-2)15-12-21-22-23(15)14-10-18(27-3)20(29-5)19(11-14)28-4/h7-12H,6H2,1-5H3,(H,24,25)
InChIKeyBXHPABUZSKXUFQ-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.48
Rot. Bonds10

About ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate

ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate (PubChem CID 58987633) has the molecular formula C20H24N3O8P and a molecular weight of 465.40 g/mol. Its IUPAC name is ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Nameethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
PubChem CID58987633
Molecular FormulaC20H24N3O8P
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Nameethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate
SMILESCCOP(=O)(O)Oc1cc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C20H24N3O8P/c1-6-30-32(24,25)31-17-9-13(7-8-16(17)26-2)15-12-21-22-23(15)14-10-18(27-3)20(29-5)19(11-14)28-4/h7-12H,6H2,1-5H3,(H,24,25)
InChIKeyBXHPABUZSKXUFQ-UHFFFAOYSA-N
XLogP3.48
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate?
The IUPAC name of ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate (CID 58987633) is ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate.
What is the SMILES notation for ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate?
The canonical SMILES for ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate is CCOP(=O)(O)Oc1cc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate?
The InChIKey is BXHPABUZSKXUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3O8P/c1-6-30-32(24,25)31-17-9-13(7-8-16(17)26-2)15-12-21-22-23(15)14-10-18(27-3)20(29-5)19(11-14)28-4/h7-12H,6H2,1-5H3,(H,24,25).
What are the key properties of ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate?
ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate has a molecular weight of 465.40 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen phosphate is sourced from PubChem (CID 58987633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).