methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate

C17H14O5 — CID 10108693

IUPACmethyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H14O5/c1-21-12-7-5-6-11(10-12)15(18)16(19)13-8-3-4-9-14(13)17(20)22-2/h3-10H,1-2H3
InChIKeyKHVRODRHKFXLPA-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate

methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate (PubChem CID 10108693) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
PubChem CID10108693
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H14O5/c1-21-12-7-5-6-11(10-12)15(18)16(19)13-8-3-4-9-14(13)17(20)22-2/h3-10H,1-2H3
InChIKeyKHVRODRHKFXLPA-UHFFFAOYSA-N
XLogP2.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
2-(3-methoxyphenyl)-2-oxo-N-propan-2-ylacetamide
CID 82114479
3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 27818254
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate?
The IUPAC name of methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate (CID 10108693) is methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate.
What is the SMILES notation for methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate?
The canonical SMILES for methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate is COC(=O)c1ccccc1C(=O)C(=O)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate?
The InChIKey is KHVRODRHKFXLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-12-7-5-6-11(10-12)15(18)16(19)13-8-3-4-9-14(13)17(20)22-2/h3-10H,1-2H3.
What are the key properties of methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate?
methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate is sourced from PubChem (CID 10108693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).