methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate

C18H18O4 — CID 11141051

IUPACmethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C18H18O4/c1-12-8-9-13(2)16(10-12)22-11-14-6-4-5-7-15(14)17(19)18(20)21-3/h4-10H,11H2,1-3H3
InChIKeyOOEQLPKYILUPGN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate

methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate (PubChem CID 11141051) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
PubChem CID11141051
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C18H18O4/c1-12-8-9-13(2)16(10-12)22-11-14-6-4-5-7-15(14)17(19)18(20)21-3/h4-10H,11H2,1-3H3
InChIKeyOOEQLPKYILUPGN-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
CID 85386598
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-hydroxybutanoate
CID 10903568
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]propan-2-yl 2-hydroxyacetate
CID 151599456
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841
methyl 2-[2-(aminooxymethyl)phenyl]-2-oxoacetate
CID 139974015
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxy-3-methylurea
CID 21191814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate (CID 11141051) is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccccc1COc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate?
The InChIKey is OOEQLPKYILUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-8-9-13(2)16(10-12)22-11-14-6-4-5-7-15(14)17(19)18(20)21-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate?
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate has a molecular weight of 298.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 11141051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).