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

C34H31N3O8 — CID 127045892

IUPAC4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C34H31N3O8/c1-40-29-14-10-23(18-32(29)41-2)8-12-26(38)13-9-24-11-15-30(33(19-24)42-3)44-22-25-21-37(36-35-25)16-17-43-31-20-34(39)45-28-7-5-4-6-27(28)31/h4-15,18-21H,16-17,22H2,1-3H3/b12-8+,13-9+
InChIKeyKMODHBAKROAZAJ-QHKWOANTSA-N
MW609.64 g/mol
LogP5.36
Rot. Bonds14

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

4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 127045892) has the molecular formula C34H31N3O8 and a molecular weight of 609.64 g/mol. Its IUPAC name is 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
PubChem CID127045892
Molecular FormulaC34H31N3O8
Molecular Weight609.64 g/mol
Exact Mass609.21
IUPAC Name4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C34H31N3O8/c1-40-29-14-10-23(18-32(29)41-2)8-12-26(38)13-9-24-11-15-30(33(19-24)42-3)44-22-25-21-37(36-35-25)16-17-43-31-20-34(39)45-28-7-5-4-6-27(28)31/h4-15,18-21H,16-17,22H2,1-3H3/b12-8+,13-9+
InChIKeyKMODHBAKROAZAJ-QHKWOANTSA-N
XLogP5.36
TPSA124.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The IUPAC name of 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 127045892) is 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.
What is the SMILES notation for 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The canonical SMILES for 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC.
What is the InChIKey of 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The InChIKey is KMODHBAKROAZAJ-QHKWOANTSA-N. The full InChI is InChI=1S/C34H31N3O8/c1-40-29-14-10-23(18-32(29)41-2)8-12-26(38)13-9-24-11-15-30(33(19-24)42-3)44-22-25-21-37(36-35-25)16-17-43-31-20-34(39)45-28-7-5-4-6-27(28)31/h4-15,18-21H,16-17,22H2,1-3H3/b12-8+,13-9+.
What are the key properties of 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 609.64 g/mol, XLogP of 5.36, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 127045892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).