4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one

C26H23N3O5 — CID 162661284

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1ccc(Cn2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1
InChIInChI=1S/C26H23N3O5/c1-17-3-5-20(6-4-17)14-29-15-21(27-28-29)16-33-22-10-7-19(8-11-22)9-12-23(30)25-24(31)13-18(2)34-26(25)32/h3-13,15,31H,14,16H2,1-2H3/b12-9+
InChIKeyGCASIAUKEGCVMV-FMIVXFBMSA-N
MW457.49 g/mol
LogP4.08
Rot. Bonds8

About 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162661284) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162661284
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1ccc(Cn2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1
InChIInChI=1S/C26H23N3O5/c1-17-3-5-20(6-4-17)14-29-15-21(27-28-29)16-33-22-10-7-19(8-11-22)9-12-23(30)25-24(31)13-18(2)34-26(25)32/h3-13,15,31H,14,16H2,1-2H3/b12-9+
InChIKeyGCASIAUKEGCVMV-FMIVXFBMSA-N
XLogP4.08
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162661284) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1ccc(Cn2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is GCASIAUKEGCVMV-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-3-5-20(6-4-17)14-29-15-21(27-28-29)16-33-22-10-7-19(8-11-22)9-12-23(30)25-24(31)13-18(2)34-26(25)32/h3-13,15,31H,14,16H2,1-2H3/b12-9+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 457.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162661284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).