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

C20H23NO4 — CID 44591145

IUPAC(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CCC1O
InChIInChI=1S/C20H23NO4/c1-14-18(20(2,3)12-11-19(14)23)10-9-17(22)8-7-15-5-4-6-16(13-15)21(24)25/h4-10,13,19,23H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyFSOVVIRJEBCNHH-XBLVEGMJSA-N
MW341.41 g/mol
LogP4.23
Rot. Bonds5

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

(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 44591145) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
PubChem CID44591145
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CCC1O
InChIInChI=1S/C20H23NO4/c1-14-18(20(2,3)12-11-19(14)23)10-9-17(22)8-7-15-5-4-6-16(13-15)21(24)25/h4-10,13,19,23H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyFSOVVIRJEBCNHH-XBLVEGMJSA-N
XLogP4.23
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one (CID 44591145) is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CCC1O.
What is the InChIKey of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is FSOVVIRJEBCNHH-XBLVEGMJSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-18(20(2,3)12-11-19(14)23)10-9-17(22)8-7-15-5-4-6-16(13-15)21(24)25/h4-10,13,19,23H,11-12H2,1-3H3/b8-7+,10-9+.
What are the key properties of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 341.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).