dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate

C23H22O6 — CID 162402871

IUPACdimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C=C1CC(=O)OCc1ccccc1
InChIInChI=1S/C23H22O6/c1-27-21(25)23(22(26)28-2)14-18-11-7-6-10-17(18)12-19(23)13-20(24)29-15-16-8-4-3-5-9-16/h3-12H,13-15H2,1-2H3
InChIKeyKXJSHQSBKDKHPR-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.09
Rot. Bonds6

About dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate

dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate (PubChem CID 162402871) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate
PubChem CID162402871
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Namedimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C=C1CC(=O)OCc1ccccc1
InChIInChI=1S/C23H22O6/c1-27-21(25)23(22(26)28-2)14-18-11-7-6-10-17(18)12-19(23)13-20(24)29-15-16-8-4-3-5-9-16/h3-12H,13-15H2,1-2H3
InChIKeyKXJSHQSBKDKHPR-UHFFFAOYSA-N
XLogP3.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
2,4-Diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 78265535
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
1-O-benzyl 3-O-methyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 3137244
Methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57392523
4-Methyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573486
4,4-Dimethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573669
4,4-Dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 3805917

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate (CID 162402871) is dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2C=C1CC(=O)OCc1ccccc1.
What is the InChIKey of dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is KXJSHQSBKDKHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-27-21(25)23(22(26)28-2)14-18-11-7-6-10-17(18)12-19(23)13-20(24)29-15-16-8-4-3-5-9-16/h3-12H,13-15H2,1-2H3.
What are the key properties of dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate?
dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 394.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-oxo-2-phenylmethoxyethyl)-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162402871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).