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

C26H23N3O5 — CID 162665802

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4C)nn3)cc2)c(=O)o1
InChIInChI=1S/C26H23N3O5/c1-17-5-3-4-6-20(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+
InChIKeyIPAPSZVIIKMTEA-FMIVXFBMSA-N
MW457.49 g/mol
LogP4.08
Rot. Bonds8

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

4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162665802) 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-[(2-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-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162665802
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4C)nn3)cc2)c(=O)o1
InChIInChI=1S/C26H23N3O5/c1-17-5-3-4-6-20(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+
InChIKeyIPAPSZVIIKMTEA-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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Related Compounds

1-[4-[[1-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-triazolyl]methoxy]phenyl]-1-propanone
CID 45480030
1-(4-Hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]-1-triazolyl]ethanone
CID 45480031
4-Hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
CID 46211695
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl (E)-5-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoate
CID 145953842
3-[(E)-3-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 155521396
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162642903
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162643279
4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162645236
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162647518
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162650773
4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
CID 162653524
3-[(E)-3-[4-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162656387

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-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-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162665802) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-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-[(2-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-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4C)nn3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is IPAPSZVIIKMTEA-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-5-3-4-6-20(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-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-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-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162665802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).