4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one

C19H15NO6 — CID 136792263

IUPAC4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C19H15NO6/c1-13-12-17(22)18(19(23)26-13)16(21)7-5-3-2-4-6-14-8-10-15(11-9-14)20(24)25/h2-12,22H,1H3/b3-2+,6-4+,7-5+
InChIKeySVYBKGVKYJVONS-NYYLHBDNSA-N
MW353.33 g/mol
LogP3.57
Rot. Bonds6

About 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one (PubChem CID 136792263) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
PubChem CID136792263
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C19H15NO6/c1-13-12-17(22)18(19(23)26-13)16(21)7-5-3-2-4-6-14-8-10-15(11-9-14)20(24)25/h2-12,22H,1H3/b3-2+,6-4+,7-5+
InChIKeySVYBKGVKYJVONS-NYYLHBDNSA-N
XLogP3.57
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
3-[(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
CID 54711541
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one (CID 136792263) is 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one?
The InChIKey is SVYBKGVKYJVONS-NYYLHBDNSA-N. The full InChI is InChI=1S/C19H15NO6/c1-13-12-17(22)18(19(23)26-13)16(21)7-5-3-2-4-6-14-8-10-15(11-9-14)20(24)25/h2-12,22H,1H3/b3-2+,6-4+,7-5+.
What are the key properties of 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one has a molecular weight of 353.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one is sourced from PubChem (CID 136792263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).