[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate

C29H29FN4O11 — CID 168846843

IUPAC[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
SMILESNCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1
InChIInChI=1S/C29H29FN4O11/c30-18-7-14(1-2-19(18)36)29(41)45-28-26(15-8-21(38)25(40)22(39)9-15)44-23-11-17(35)10-20(37)24(23)27(28)43-13-16-12-34(33-32-16)4-6-42-5-3-31/h1-2,7-12,26-28,35-40H,3-6,13,31H2
InChIKeyRFVWIJCBGIUCHJ-UHFFFAOYSA-N
MW628.57 g/mol
LogP2.24
Rot. Bonds11

About [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate

[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (PubChem CID 168846843) has the molecular formula C29H29FN4O11 and a molecular weight of 628.57 g/mol. Its IUPAC name is [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
PubChem CID168846843
Molecular FormulaC29H29FN4O11
Molecular Weight628.57 g/mol
Exact Mass628.18
IUPAC Name[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
SMILESNCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1
InChIInChI=1S/C29H29FN4O11/c30-18-7-14(1-2-19(18)36)29(41)45-28-26(15-8-21(38)25(40)22(39)9-15)44-23-11-17(35)10-20(37)24(23)27(28)43-13-16-12-34(33-32-16)4-6-42-5-3-31/h1-2,7-12,26-28,35-40H,3-6,13,31H2
InChIKeyRFVWIJCBGIUCHJ-UHFFFAOYSA-N
XLogP2.24
TPSA232.10 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The IUPAC name of [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (CID 168846843) is [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is NCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1.
What is the InChIKey of [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The InChIKey is RFVWIJCBGIUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O11/c30-18-7-14(1-2-19(18)36)29(41)45-28-26(15-8-21(38)25(40)22(39)9-15)44-23-11-17(35)10-20(37)24(23)27(28)43-13-16-12-34(33-32-16)4-6-42-5-3-31/h1-2,7-12,26-28,35-40H,3-6,13,31H2.
What are the key properties of [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
[4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate has a molecular weight of 628.57 g/mol, XLogP of 2.24, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-(2-aminoethoxy)ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 168846843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).