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

C24H19N3O5 — CID 162645236

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H19N3O5/c1-16-13-22(29)23(24(30)32-16)21(28)12-9-17-7-10-20(11-8-17)31-15-18-14-27(26-25-18)19-5-3-2-4-6-19/h2-14,29H,15H2,1H3/b12-9+
InChIKeyKIUWETPJJVTVLJ-FMIVXFBMSA-N
MW429.43 g/mol
LogP3.71
Rot. Bonds7

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

4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162645236) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162645236
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H19N3O5/c1-16-13-22(29)23(24(30)32-16)21(28)12-9-17-7-10-20(11-8-17)31-15-18-14-27(26-25-18)19-5-3-2-4-6-19/h2-14,29H,15H2,1H3/b12-9+
InChIKeyKIUWETPJJVTVLJ-FMIVXFBMSA-N
XLogP3.71
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.71
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-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162645236) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-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-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is KIUWETPJJVTVLJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-16-13-22(29)23(24(30)32-16)21(28)12-9-17-7-10-20(11-8-17)31-15-18-14-27(26-25-18)19-5-3-2-4-6-19/h2-14,29H,15H2,1H3/b12-9+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 429.43 g/mol, XLogP of 3.71, 7 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-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162645236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).