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

C21H16ClNO5 — CID 54733407

IUPAC3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(C=Cc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C21H16ClNO5/c1-13-12-19(24)20(21(25)28-13)18(15-5-7-16(22)8-6-15)11-4-14-2-9-17(10-3-14)23(26)27/h2-12,18,24H,1H3
InChIKeyAVPDSASPSPWYQN-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.06
Rot. Bonds5

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

3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54733407) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54733407
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(C=Cc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C21H16ClNO5/c1-13-12-19(24)20(21(25)28-13)18(15-5-7-16(22)8-6-15)11-4-14-2-9-17(10-3-14)23(26)27/h2-12,18,24H,1H3
InChIKeyAVPDSASPSPWYQN-UHFFFAOYSA-N
XLogP5.06
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.06
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-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one (CID 54733407) is 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(C=Cc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)c(=O)o1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is AVPDSASPSPWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-13-12-19(24)20(21(25)28-13)18(15-5-7-16(22)8-6-15)11-4-14-2-9-17(10-3-14)23(26)27/h2-12,18,24H,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one?
3-[1-(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 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54733407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).