(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide

C33H32N4O10 — CID 91808057

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(CCCCCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)nn1
InChIInChI=1S/C33H32N4O10/c38-22-15-27(43)30-28(16-22)47-32(20-7-9-24(40)26(42)14-20)33(31(30)45)46-12-4-2-1-3-11-37-18-21(35-36-37)17-34-29(44)10-6-19-5-8-23(39)25(41)13-19/h5-10,13-16,18,38-43H,1-4,11-12,17H2,(H,34,44)/b10-6+
InChIKeySAONYIVDKSYTPM-UXBLZVDNSA-N
MW644.64 g/mol
LogP4.25
Rot. Bonds13

About (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide (PubChem CID 91808057) has the molecular formula C33H32N4O10 and a molecular weight of 644.64 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide
PubChem CID91808057
Molecular FormulaC33H32N4O10
Molecular Weight644.64 g/mol
Exact Mass644.21
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(CCCCCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)nn1
InChIInChI=1S/C33H32N4O10/c38-22-15-27(43)30-28(16-22)47-32(20-7-9-24(40)26(42)14-20)33(31(30)45)46-12-4-2-1-3-11-37-18-21(35-36-37)17-34-29(44)10-6-19-5-8-23(39)25(41)13-19/h5-10,13-16,18,38-43H,1-4,11-12,17H2,(H,34,44)/b10-6+
InChIKeySAONYIVDKSYTPM-UXBLZVDNSA-N
XLogP4.25
TPSA220.63 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 54.25
H-Bond Donors ≤ 57
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide 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 (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide (CID 91808057) is (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(CCCCCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)nn1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide?
The InChIKey is SAONYIVDKSYTPM-UXBLZVDNSA-N. The full InChI is InChI=1S/C33H32N4O10/c38-22-15-27(43)30-28(16-22)47-32(20-7-9-24(40)26(42)14-20)33(31(30)45)46-12-4-2-1-3-11-37-18-21(35-36-37)17-34-29(44)10-6-19-5-8-23(39)25(41)13-19/h5-10,13-16,18,38-43H,1-4,11-12,17H2,(H,34,44)/b10-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide has a molecular weight of 644.64 g/mol, XLogP of 4.25, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[[1-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexyl]triazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 91808057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).