ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate

C23H22O4 — CID 102511281

IUPACethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccc(C)cc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22O4/c1-4-27-21(24)13-20-19(12-16-10-9-14(2)11-15(16)3)22(25)17-7-5-6-8-18(17)23(20)26/h5-11H,4,12-13H2,1-3H3
InChIKeyKZUYKVUIWDFJRK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate

ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate (PubChem CID 102511281) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
PubChem CID102511281
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Nameethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccc(C)cc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22O4/c1-4-27-21(24)13-20-19(12-16-10-9-14(2)11-15(16)3)22(25)17-7-5-6-8-18(17)23(20)26/h5-11H,4,12-13H2,1-3H3
InChIKeyKZUYKVUIWDFJRK-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
ethyl 2-[3-[(2,4-dimethylphenyl)methoxy]phenyl]acetate
CID 66875325
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-(2-hydrazinyl-4-methylphenyl)acetate
CID 134632289
ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
CID 134631766
(2,4-dimethylphenyl)methyl 2-aminoacetate
CID 82112007
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
CID 790489
ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
CID 899336
ethyl 2-phenylacetate
CID 7590
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate (CID 102511281) is ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate is CCOC(=O)CC1=C(Cc2ccc(C)cc2C)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate?
The InChIKey is KZUYKVUIWDFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-4-27-21(24)13-20-19(12-16-10-9-14(2)11-15(16)3)22(25)17-7-5-6-8-18(17)23(20)26/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate?
ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate has a molecular weight of 362.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate is sourced from PubChem (CID 102511281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).