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

C25H20N4O7 — CID 162647518

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20N4O7/c1-16-11-23(31)24(25(32)36-16)22(30)10-7-17-5-8-21(9-6-17)35-15-19-14-28(27-26-19)13-18-3-2-4-20(12-18)29(33)34/h2-12,14,31H,13,15H2,1H3/b10-7+
InChIKeyIPBOWQMPWGZOCW-JXMROGBWSA-N
MW488.46 g/mol
LogP3.68
Rot. Bonds9

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

4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162647518) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162647518
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20N4O7/c1-16-11-23(31)24(25(32)36-16)22(30)10-7-17-5-8-21(9-6-17)35-15-19-14-28(27-26-19)13-18-3-2-4-20(12-18)29(33)34/h2-12,14,31H,13,15H2,1H3/b10-7+
InChIKeyIPBOWQMPWGZOCW-JXMROGBWSA-N
XLogP3.68
TPSA150.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.68
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-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162656387
3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162675323
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
CID 136792263
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
CID 166347389
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)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-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162647518) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)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-[(3-nitrophenyl)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-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is IPBOWQMPWGZOCW-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20N4O7/c1-16-11-23(31)24(25(32)36-16)22(30)10-7-17-5-8-21(9-6-17)35-15-19-14-28(27-26-19)13-18-3-2-4-20(12-18)29(33)34/h2-12,14,31H,13,15H2,1H3/b10-7+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 488.46 g/mol, XLogP of 3.68, 9 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-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162647518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).