4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one

C25H21N3O6 — CID 162653524

IUPAC4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
SMILESCOc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1
InChIInChI=1S/C25H21N3O6/c1-16-13-23(30)24(25(31)34-16)22(29)12-5-17-3-8-21(9-4-17)33-15-18-14-28(27-26-18)19-6-10-20(32-2)11-7-19/h3-14,30H,15H2,1-2H3/b12-5+
InChIKeyPJDGUDPXFHDVSH-LFYBBSHMSA-N
MW459.46 g/mol
LogP3.72
Rot. Bonds8

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

4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one (PubChem CID 162653524) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
PubChem CID162653524
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
SMILESCOc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1
InChIInChI=1S/C25H21N3O6/c1-16-13-23(30)24(25(31)34-16)22(29)12-5-17-3-8-21(9-4-17)33-15-18-14-28(27-26-18)19-6-10-20(32-2)11-7-19/h3-14,30H,15H2,1-2H3/b12-5+
InChIKeyPJDGUDPXFHDVSH-LFYBBSHMSA-N
XLogP3.72
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one (CID 162653524) is 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one is COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4c(O)cc(C)oc4=O)cc3)nn2)cc1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one?
The InChIKey is PJDGUDPXFHDVSH-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16-13-23(30)24(25(31)34-16)22(29)12-5-17-3-8-21(9-4-17)33-15-18-14-28(27-26-18)19-6-10-20(32-2)11-7-19/h3-14,30H,15H2,1-2H3/b12-5+.
What are the key properties of 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one has a molecular weight of 459.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one is sourced from PubChem (CID 162653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).