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

C35H33N3O7 — CID 127046543

IUPAC4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1
InChIInChI=1S/C35H33N3O7/c1-41-29-9-7-8-25(20-29)12-15-28(39)16-13-26-14-17-32(34(21-26)42-2)44-24-27-23-38(37-36-27)18-5-6-19-43-33-22-35(40)45-31-11-4-3-10-30(31)33/h3-4,7-17,20-23H,5-6,18-19,24H2,1-2H3/b15-12+,16-13+
InChIKeyGPBLVPTURVPPQW-WSGPNKEYSA-N
MW607.66 g/mol
LogP6.14
Rot. Bonds15

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

4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one (PubChem CID 127046543) has the molecular formula C35H33N3O7 and a molecular weight of 607.66 g/mol. Its IUPAC name is 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one.

Molecular Properties

Compound Name4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
PubChem CID127046543
Molecular FormulaC35H33N3O7
Molecular Weight607.66 g/mol
Exact Mass607.23
IUPAC Name4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1
InChIInChI=1S/C35H33N3O7/c1-41-29-9-7-8-25(20-29)12-15-28(39)16-13-26-14-17-32(34(21-26)42-2)44-24-27-23-38(37-36-27)18-5-6-19-43-33-22-35(40)45-31-11-4-3-10-30(31)33/h3-4,7-17,20-23H,5-6,18-19,24H2,1-2H3/b15-12+,16-13+
InChIKeyGPBLVPTURVPPQW-WSGPNKEYSA-N
XLogP6.14
TPSA114.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one?
The IUPAC name of 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one (CID 127046543) is 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one.
What is the SMILES notation for 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one?
The canonical SMILES for 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one is COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1.
What is the InChIKey of 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one?
The InChIKey is GPBLVPTURVPPQW-WSGPNKEYSA-N. The full InChI is InChI=1S/C35H33N3O7/c1-41-29-9-7-8-25(20-29)12-15-28(39)16-13-26-14-17-32(34(21-26)42-2)44-24-27-23-38(37-36-27)18-5-6-19-43-33-22-35(40)45-31-11-4-3-10-30(31)33/h3-4,7-17,20-23H,5-6,18-19,24H2,1-2H3/b15-12+,16-13+.
What are the key properties of 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one?
4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one has a molecular weight of 607.66 g/mol, XLogP of 6.14, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one is sourced from PubChem (CID 127046543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).