4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

C35H33N3O8 — CID 127047288

IUPAC4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C35H33N3O8/c1-41-30-15-11-24(19-33(30)42-2)9-13-27(39)14-10-25-12-16-31(34(20-25)43-3)45-23-26-22-38(37-36-26)17-6-18-44-32-21-35(40)46-29-8-5-4-7-28(29)32/h4-5,7-16,19-22H,6,17-18,23H2,1-3H3/b13-9+,14-10+
InChIKeyKDVSCDPELICBPB-UTLPMFLDSA-N
MW623.66 g/mol
LogP5.75
Rot. Bonds15

About 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (PubChem CID 127047288) has the molecular formula C35H33N3O8 and a molecular weight of 623.66 g/mol. Its IUPAC name is 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
PubChem CID127047288
Molecular FormulaC35H33N3O8
Molecular Weight623.66 g/mol
Exact Mass623.23
IUPAC Name4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C35H33N3O8/c1-41-30-15-11-24(19-33(30)42-2)9-13-27(39)14-10-25-12-16-31(34(20-25)43-3)45-23-26-22-38(37-36-26)17-6-18-44-32-21-35(40)46-29-8-5-4-7-28(29)32/h4-5,7-16,19-22H,6,17-18,23H2,1-3H3/b13-9+,14-10+
InChIKeyKDVSCDPELICBPB-UTLPMFLDSA-N
XLogP5.75
TPSA124.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one 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-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?
The IUPAC name of 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (CID 127047288) is 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC.
What is the InChIKey of 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?
The InChIKey is KDVSCDPELICBPB-UTLPMFLDSA-N. The full InChI is InChI=1S/C35H33N3O8/c1-41-30-15-11-24(19-33(30)42-2)9-13-27(39)14-10-25-12-16-31(34(20-25)43-3)45-23-26-22-38(37-36-26)17-6-18-44-32-21-35(40)46-29-8-5-4-7-28(29)32/h4-5,7-16,19-22H,6,17-18,23H2,1-3H3/b13-9+,14-10+.
What are the key properties of 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?
4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one has a molecular weight of 623.66 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 127047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).