5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol

C30H34N4O9 — CID 168846846

IUPAC5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
SMILESNCCOCCc1cn(CCOC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OCc2ccccc2)nn1
InChIInChI=1S/C30H34N4O9/c31-7-10-40-9-6-20-16-34(33-32-20)8-11-41-29-26-22(36)14-21(35)15-25(26)43-28(19-12-23(37)27(39)24(38)13-19)30(29)42-17-18-4-2-1-3-5-18/h1-5,12-16,28-30,35-39H,6-11,17,31H2
InChIKeyCQEUOUBHCXBHEY-UHFFFAOYSA-N
MW594.62 g/mol
LogP2.80
Rot. Bonds13

About 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol

5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol (PubChem CID 168846846) has the molecular formula C30H34N4O9 and a molecular weight of 594.62 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
PubChem CID168846846
Molecular FormulaC30H34N4O9
Molecular Weight594.62 g/mol
Exact Mass594.23
IUPAC Name5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
SMILESNCCOCCc1cn(CCOC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OCc2ccccc2)nn1
InChIInChI=1S/C30H34N4O9/c31-7-10-40-9-6-20-16-34(33-32-20)8-11-41-29-26-22(36)14-21(35)15-25(26)43-28(19-12-23(37)27(39)24(38)13-19)30(29)42-17-18-4-2-1-3-5-18/h1-5,12-16,28-30,35-39H,6-11,17,31H2
InChIKeyCQEUOUBHCXBHEY-UHFFFAOYSA-N
XLogP2.80
TPSA194.80 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?
The IUPAC name of 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol (CID 168846846) is 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol is NCCOCCc1cn(CCOC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OCc2ccccc2)nn1.
What is the InChIKey of 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?
The InChIKey is CQEUOUBHCXBHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O9/c31-7-10-40-9-6-20-16-34(33-32-20)8-11-41-29-26-22(36)14-21(35)15-25(26)43-28(19-12-23(37)27(39)24(38)13-19)30(29)42-17-18-4-2-1-3-5-18/h1-5,12-16,28-30,35-39H,6-11,17,31H2.
What are the key properties of 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?
5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol has a molecular weight of 594.62 g/mol, XLogP of 2.80, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-(2-aminoethoxy)ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-3-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 168846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).