2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

C23H28O6 — CID 122209401

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(C=C2C=C(C)C(=O)C(C)=C2)cc1
InChIInChI=1S/C23H28O6/c1-17-14-20(15-18(2)22(17)24)16-19-4-6-21(7-5-19)23(25)29-13-12-28-11-10-27-9-8-26-3/h4-7,14-16H,8-13H2,1-3H3
InChIKeyYJEQDASKPSTVTK-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.38
Rot. Bonds11

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate (PubChem CID 122209401) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
PubChem CID122209401
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(C=C2C=C(C)C(=O)C(C)=C2)cc1
InChIInChI=1S/C23H28O6/c1-17-14-20(15-18(2)22(17)24)16-19-4-6-21(7-5-19)23(25)29-13-12-28-11-10-27-9-8-26-3/h4-7,14-16H,8-13H2,1-3H3
InChIKeyYJEQDASKPSTVTK-UHFFFAOYSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 164672982
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-methoxyethoxymethyl 4-ethenylbenzoate
CID 138732599
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate
CID 58616778

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate (CID 122209401) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is COCCOCCOCCOC(=O)c1ccc(C=C2C=C(C)C(=O)C(C)=C2)cc1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The InChIKey is YJEQDASKPSTVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-17-14-20(15-18(2)22(17)24)16-19-4-6-21(7-5-19)23(25)29-13-12-28-11-10-27-9-8-26-3/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate has a molecular weight of 400.47 g/mol, XLogP of 3.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is sourced from PubChem (CID 122209401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).