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

C33H29N3O7 — CID 127047701

IUPAC4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1
InChIInChI=1S/C33H29N3O7/c1-39-28-9-5-3-7-24(28)13-15-26(37)14-11-23-12-16-30(32(19-23)40-2)42-22-25-21-36(35-34-25)17-18-41-31-20-33(38)43-29-10-6-4-8-27(29)31/h3-16,19-21H,17-18,22H2,1-2H3/b14-11+,15-13+
InChIKeyFYVVURUFXBURBP-KFWRFBQVSA-N
MW579.61 g/mol
LogP5.36
Rot. Bonds13

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

4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 127047701) has the molecular formula C33H29N3O7 and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
PubChem CID127047701
Molecular FormulaC33H29N3O7
Molecular Weight579.61 g/mol
Exact Mass579.20
IUPAC Name4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1
InChIInChI=1S/C33H29N3O7/c1-39-28-9-5-3-7-24(28)13-15-26(37)14-11-23-12-16-30(32(19-23)40-2)42-22-25-21-36(35-34-25)17-18-41-31-20-33(38)43-29-10-6-4-8-27(29)31/h3-16,19-21H,17-18,22H2,1-2H3/b14-11+,15-13+
InChIKeyFYVVURUFXBURBP-KFWRFBQVSA-N
XLogP5.36
TPSA114.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The IUPAC name of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 127047701) is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.
What is the SMILES notation for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The canonical SMILES for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1.
What is the InChIKey of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The InChIKey is FYVVURUFXBURBP-KFWRFBQVSA-N. The full InChI is InChI=1S/C33H29N3O7/c1-39-28-9-5-3-7-24(28)13-15-26(37)14-11-23-12-16-30(32(19-23)40-2)42-22-25-21-36(35-34-25)17-18-41-31-20-33(38)43-29-10-6-4-8-27(29)31/h3-16,19-21H,17-18,22H2,1-2H3/b14-11+,15-13+.
What are the key properties of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 579.61 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 127047701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).