methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

C23H28O3 — CID 164672982

IUPACmethyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C23H28O3/c1-22(2,3)18-13-16(14-19(20(18)24)23(4,5)6)12-15-8-10-17(11-9-15)21(25)26-7/h8-14H,1-7H3
InChIKeyBCWJMTVNBDUEQR-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.38
Rot. Bonds2

About methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate (PubChem CID 164672982) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
PubChem CID164672982
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C23H28O3/c1-22(2,3)18-13-16(14-19(20(18)24)23(4,5)6)12-15-8-10-17(11-9-15)21(25)26-7/h8-14H,1-7H3
InChIKeyBCWJMTVNBDUEQR-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
methyl 4-[(5-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
CID 11392832
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 122209401
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
ethane;methyl 4-formylbenzoate
CID 91069506
2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 23216116
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate (CID 164672982) is methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1.
What is the InChIKey of methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The InChIKey is BCWJMTVNBDUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-22(2,3)18-13-16(14-19(20(18)24)23(4,5)6)12-15-8-10-17(11-9-15)21(25)26-7/h8-14H,1-7H3.
What are the key properties of methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate has a molecular weight of 352.47 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is sourced from PubChem (CID 164672982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).