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

C24H18N4O7 — CID 162643279

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H18N4O7/c1-15-12-22(30)23(24(31)35-15)21(29)11-4-16-2-9-20(10-3-16)34-14-17-13-27(26-25-17)18-5-7-19(8-6-18)28(32)33/h2-13,30H,14H2,1H3/b11-4+
InChIKeyQPTDGSVRNUGPDT-NYYWCZLTSA-N
MW474.43 g/mol
LogP3.62
Rot. Bonds8

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

4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162643279) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162643279
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H18N4O7/c1-15-12-22(30)23(24(31)35-15)21(29)11-4-16-2-9-20(10-3-16)34-14-17-13-27(26-25-17)18-5-7-19(8-6-18)28(32)33/h2-13,30H,14H2,1H3/b11-4+
InChIKeyQPTDGSVRNUGPDT-NYYWCZLTSA-N
XLogP3.62
TPSA150.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 155521396
hCAIX-IN-8
CID 155927945
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-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
3-[(E)-3-[4-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162658109
3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162659732
3-[(E)-3-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162660946
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162661203

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)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-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162643279) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is QPTDGSVRNUGPDT-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H18N4O7/c1-15-12-22(30)23(24(31)35-15)21(29)11-4-16-2-9-20(10-3-16)34-14-17-13-27(26-25-17)18-5-7-19(8-6-18)28(32)33/h2-13,30H,14H2,1H3/b11-4+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 474.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162643279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).