4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate

C23H21O2- — CID 102505882

IUPAC4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate
SMILESCC1=CC(=C(c2ccccc2)c2cc(C)c([O-])c(C)c2)C=C(C)C1=O
InChIInChI=1S/C23H22O2/c1-14-10-19(11-15(2)22(14)24)21(18-8-6-5-7-9-18)20-12-16(3)23(25)17(4)13-20/h5-13,24H,1-4H3/p-1
InChIKeyJANHZVWLUUTNEH-UHFFFAOYSA-M
MW329.42 g/mol
LogP4.65
Rot. Bonds2

About 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate

4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate (PubChem CID 102505882) has the molecular formula C23H21O2- and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate
PubChem CID102505882
Molecular FormulaC23H21O2-
Molecular Weight329.42 g/mol
Exact Mass329.15
IUPAC Name4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate
SMILESCC1=CC(=C(c2ccccc2)c2cc(C)c([O-])c(C)c2)C=C(C)C1=O
InChIInChI=1S/C23H22O2/c1-14-10-19(11-15(2)22(14)24)21(18-8-6-5-7-9-18)20-12-16(3)23(25)17(4)13-20/h5-13,24H,1-4H3/p-1
InChIKeyJANHZVWLUUTNEH-UHFFFAOYSA-M
XLogP4.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate with MolForge

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Related Compounds

4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20823566
disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 146120974
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 5089876
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 21131176
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
(4Z)-2-methyl-4-[naphthalen-1-yl(phenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 134936561
(6-bromo-5-methyl-3-pyridinyl)-phenylmethanone
CID 102544486
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
sodium 3-benzoyl-4-methylbenzenesulfonate
CID 87576983
(8-benzoyl-2,7-dimethylnaphthalen-1-yl)-phenylmethanone
CID 5259949
diphenylmethanone;ethane
CID 158014879

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate?
The IUPAC name of 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate (CID 102505882) is 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate.
What is the SMILES notation for 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate?
The canonical SMILES for 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate is CC1=CC(=C(c2ccccc2)c2cc(C)c([O-])c(C)c2)C=C(C)C1=O.
What is the InChIKey of 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate?
The InChIKey is JANHZVWLUUTNEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22O2/c1-14-10-19(11-15(2)22(14)24)21(18-8-6-5-7-9-18)20-12-16(3)23(25)17(4)13-20/h5-13,24H,1-4H3/p-1.
What are the key properties of 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate?
4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate has a molecular weight of 329.42 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate is sourced from PubChem (CID 102505882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).