4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one

C22H19NO6 — CID 54711494

IUPAC4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one
SMILESCOc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C22H19NO6/c1-14-13-20(24)21(22(25)29-14)19(16-6-10-18(28-2)11-7-16)12-5-15-3-8-17(9-4-15)23(26)27/h3-13,19,24H,1-2H3/b12-5+
InChIKeyDVPVLAJHNXWKAQ-LFYBBSHMSA-N
MW393.40 g/mol
LogP4.42
Rot. Bonds6

About 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one

4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one (PubChem CID 54711494) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one
PubChem CID54711494
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one
SMILESCOc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C22H19NO6/c1-14-13-20(24)21(22(25)29-14)19(16-6-10-18(28-2)11-7-16)12-5-15-3-8-17(9-4-15)23(26)27/h3-13,19,24H,1-2H3/b12-5+
InChIKeyDVPVLAJHNXWKAQ-LFYBBSHMSA-N
XLogP4.42
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one (CID 54711494) is 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one is COc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one?
The InChIKey is DVPVLAJHNXWKAQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H19NO6/c1-14-13-20(24)21(22(25)29-14)19(16-6-10-18(28-2)11-7-16)12-5-15-3-8-17(9-4-15)23(26)27/h3-13,19,24H,1-2H3/b12-5+.
What are the key properties of 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one has a molecular weight of 393.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one is sourced from PubChem (CID 54711494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).