3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one

C21H16ClNO5 — CID 67696716

IUPAC3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(CC=C(c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C21H16ClNO5/c1-13-12-20(24)19(21(25)28-13)11-10-18(14-2-6-16(22)7-3-14)15-4-8-17(9-5-15)23(26)27/h2-10,12,24H,11H2,1H3
InChIKeyXTGPZZMWRXHSCL-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.89
Rot. Bonds5

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

3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 67696716) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID67696716
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(CC=C(c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C21H16ClNO5/c1-13-12-20(24)19(21(25)28-13)11-10-18(14-2-6-16(22)7-3-14)15-4-8-17(9-5-15)23(26)27/h2-10,12,24H,11H2,1H3
InChIKeyXTGPZZMWRXHSCL-UHFFFAOYSA-N
XLogP4.89
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one (CID 67696716) is 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(CC=C(c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)o1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is XTGPZZMWRXHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-13-12-20(24)19(21(25)28-13)11-10-18(14-2-6-16(22)7-3-14)15-4-8-17(9-5-15)23(26)27/h2-10,12,24H,11H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 397.81 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 67696716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).