6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one

C22H19NO4 — CID 154717525

IUPAC6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCCc1c(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c(C2CC2)oc1=O
InChIInChI=1S/C22H19NO4/c1-2-18-19(14-6-4-3-5-7-14)20(21(16-8-9-16)27-22(18)24)15-10-12-17(13-11-15)23(25)26/h3-7,10-13,16H,2,8-9H2,1H3
InChIKeyKJDMVKMXQMHOLE-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.32
Rot. Bonds5

About 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one

6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one (PubChem CID 154717525) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one
PubChem CID154717525
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCCc1c(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c(C2CC2)oc1=O
InChIInChI=1S/C22H19NO4/c1-2-18-19(14-6-4-3-5-7-14)20(21(16-8-9-16)27-22(18)24)15-10-12-17(13-11-15)23(25)26/h3-7,10-13,16H,2,8-9H2,1H3
InChIKeyKJDMVKMXQMHOLE-UHFFFAOYSA-N
XLogP5.32
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one (CID 154717525) is 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one is CCc1c(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c(C2CC2)oc1=O.
What is the InChIKey of 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one?
The InChIKey is KJDMVKMXQMHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-18-19(14-6-4-3-5-7-14)20(21(16-8-9-16)27-22(18)24)15-10-12-17(13-11-15)23(25)26/h3-7,10-13,16H,2,8-9H2,1H3.
What are the key properties of 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one?
6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one has a molecular weight of 361.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-ethyl-5-(4-nitrophenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 154717525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).