2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one

C24H26O3 — CID 5183366

IUPAC2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCOc1ccc(C=C2CCCC(=Cc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C24H26O3/c1-3-26-22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)25)17-19-10-14-23(15-11-19)27-4-2/h8-17H,3-7H2,1-2H3
InChIKeyKBKAXUOCBIAHQQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.70
Rot. Bonds6

About 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one

2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 5183366) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID5183366
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCOc1ccc(C=C2CCCC(=Cc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C24H26O3/c1-3-26-22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)25)17-19-10-14-23(15-11-19)27-4-2/h8-17H,3-7H2,1-2H3
InChIKeyKBKAXUOCBIAHQQ-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Octinoxate
CID 5355130
1-(4-Methoxyphenyl)-1-penten-3-one
CID 5803450
4'-Methoxychalcone
CID 641818
4-Ethoxybenzaldehyde
CID 24834
4'-Methoxyflavone
CID 77793
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
1-(4-Methoxyphenyl)-4-methyl-1-penten-3-one
CID 5373780
p-Methoxybenzylideneacetone
CID 736889
4-Methoxychalcone
CID 641819
2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490
4-Phenoxybenzaldehyde
CID 66139

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one (CID 5183366) is 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one is CCOc1ccc(C=C2CCCC(=Cc3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is KBKAXUOCBIAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-3-26-22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)25)17-19-10-14-23(15-11-19)27-4-2/h8-17H,3-7H2,1-2H3.
What are the key properties of 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one?
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 362.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5183366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).