(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate

C40H39N3O9 — CID 70681102

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate
SMILESCOc1ccc2c(COC(=O)CCCCCn3cc(COc4ccc(-c5c(C)c(C)c(-c6ccc(O)cc6)c(O)c5O)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C40H39N3O9/c1-24-25(2)38(40(48)39(47)37(24)26-8-12-30(44)13-9-26)27-10-14-31(15-11-27)50-23-29-21-43(42-41-29)18-6-4-5-7-35(45)51-22-28-19-36(46)52-34-20-32(49-3)16-17-33(28)34/h8-17,19-21,44,47-48H,4-7,18,22-23H2,1-3H3
InChIKeyGLWAIBMVQLLVHS-UHFFFAOYSA-N
MW705.76 g/mol
LogP7.34
Rot. Bonds14

About (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate

(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate (PubChem CID 70681102) has the molecular formula C40H39N3O9 and a molecular weight of 705.76 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate
PubChem CID70681102
Molecular FormulaC40H39N3O9
Molecular Weight705.76 g/mol
Exact Mass705.27
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate
SMILESCOc1ccc2c(COC(=O)CCCCCn3cc(COc4ccc(-c5c(C)c(C)c(-c6ccc(O)cc6)c(O)c5O)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C40H39N3O9/c1-24-25(2)38(40(48)39(47)37(24)26-8-12-30(44)13-9-26)27-10-14-31(15-11-27)50-23-29-21-43(42-41-29)18-6-4-5-7-35(45)51-22-28-19-36(46)52-34-20-32(49-3)16-17-33(28)34/h8-17,19-21,44,47-48H,4-7,18,22-23H2,1-3H3
InChIKeyGLWAIBMVQLLVHS-UHFFFAOYSA-N
XLogP7.34
TPSA166.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate 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 (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate (CID 70681102) is (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate is COc1ccc2c(COC(=O)CCCCCn3cc(COc4ccc(-c5c(C)c(C)c(-c6ccc(O)cc6)c(O)c5O)cc4)nn3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate?
The InChIKey is GLWAIBMVQLLVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O9/c1-24-25(2)38(40(48)39(47)37(24)26-8-12-30(44)13-9-26)27-10-14-31(15-11-27)50-23-29-21-43(42-41-29)18-6-4-5-7-35(45)51-22-28-19-36(46)52-34-20-32(49-3)16-17-33(28)34/h8-17,19-21,44,47-48H,4-7,18,22-23H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate?
(7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate has a molecular weight of 705.76 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 70681102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).