(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C20H23NO3 — CID 14396294

IUPAC(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1
InChIInChI=1S/C20H23NO3/c1-15-5-4-14-20(2,3)19(15)13-12-18(22)11-8-16-6-9-17(10-7-16)21(23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+
InChIKeyQGFRIULQKSXBLE-OWKCIBLPSA-N
MW325.41 g/mol
LogP5.26
Rot. Bonds5

About (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 14396294) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID14396294
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1
InChIInChI=1S/C20H23NO3/c1-15-5-4-14-20(2,3)19(15)13-12-18(22)11-8-16-6-9-17(10-7-16)21(23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+
InChIKeyQGFRIULQKSXBLE-OWKCIBLPSA-N
XLogP5.26
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 14396294) is (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is QGFRIULQKSXBLE-OWKCIBLPSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-5-4-14-20(2,3)19(15)13-12-18(22)11-8-16-6-9-17(10-7-16)21(23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+.
What are the key properties of (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 325.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 14396294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).