(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

C23H23NO6 — CID 11718485

IUPAC(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H23NO6/c1-28-20-13-16(14-21(29-2)23(20)30-3)12-18-6-4-5-17(22(18)25)11-15-7-9-19(10-8-15)24(26)27/h7-14H,4-6H2,1-3H3/b17-11+,18-12+
InChIKeyFOCHXHDZGKBGDB-JYFOCSDGSA-N
MW409.44 g/mol
LogP4.84
Rot. Bonds6

About (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 11718485) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID11718485
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H23NO6/c1-28-20-13-16(14-21(29-2)23(20)30-3)12-18-6-4-5-17(22(18)25)11-15-7-9-19(10-8-15)24(26)27/h7-14H,4-6H2,1-3H3/b17-11+,18-12+
InChIKeyFOCHXHDZGKBGDB-JYFOCSDGSA-N
XLogP4.84
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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 (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (CID 11718485) is (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is FOCHXHDZGKBGDB-JYFOCSDGSA-N. The full InChI is InChI=1S/C23H23NO6/c1-28-20-13-16(14-21(29-2)23(20)30-3)12-18-6-4-5-17(22(18)25)11-15-7-9-19(10-8-15)24(26)27/h7-14H,4-6H2,1-3H3/b17-11+,18-12+.
What are the key properties of (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 409.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-nitrophenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 11718485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).