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

C33H29N3O7 — CID 127047700

IUPAC4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1
InChIInChI=1S/C33H29N3O7/c1-39-27-7-5-6-23(18-27)10-13-26(37)14-11-24-12-15-30(32(19-24)40-2)42-22-25-21-36(35-34-25)16-17-41-31-20-33(38)43-29-9-4-3-8-28(29)31/h3-15,18-21H,16-17,22H2,1-2H3/b13-10+,14-11+
InChIKeyYCVJEEULNCIGDA-IFQMDVHZSA-N
MW579.61 g/mol
LogP5.36
Rot. Bonds13

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

4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 127047700) 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-(3-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-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
PubChem CID127047700
Molecular FormulaC33H29N3O7
Molecular Weight579.61 g/mol
Exact Mass579.20
IUPAC Name4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1
InChIInChI=1S/C33H29N3O7/c1-39-27-7-5-6-23(18-27)10-13-26(37)14-11-24-12-15-30(32(19-24)40-2)42-22-25-21-36(35-34-25)16-17-41-31-20-33(38)43-29-9-4-3-8-28(29)31/h3-15,18-21H,16-17,22H2,1-2H3/b13-10+,14-11+
InChIKeyYCVJEEULNCIGDA-IFQMDVHZSA-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-(3-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-(3-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-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 127047700) is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-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-(3-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-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1.
What is the InChIKey of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
The InChIKey is YCVJEEULNCIGDA-IFQMDVHZSA-N. The full InChI is InChI=1S/C33H29N3O7/c1-39-27-7-5-6-23(18-27)10-13-26(37)14-11-24-12-15-30(32(19-24)40-2)42-22-25-21-36(35-34-25)16-17-41-31-20-33(38)43-29-9-4-3-8-28(29)31/h3-15,18-21H,16-17,22H2,1-2H3/b13-10+,14-11+.
What are the key properties of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?
4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-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-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 127047700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).