dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate

C23H20O6 — CID 138982383

IUPACdimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(C1=CC(=O)c2ccccc2C1=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C23H20O6/c1-28-22(26)19(23(27)29-2)12-17(14-8-4-3-5-9-14)18-13-20(24)15-10-6-7-11-16(15)21(18)25/h3-11,13,17,19H,12H2,1-2H3
InChIKeyBCFCZZKHWMNXRV-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.13
Rot. Bonds6

About dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate

dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate (PubChem CID 138982383) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate
PubChem CID138982383
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Namedimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(C1=CC(=O)c2ccccc2C1=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C23H20O6/c1-28-22(26)19(23(27)29-2)12-17(14-8-4-3-5-9-14)18-13-20(24)15-10-6-7-11-16(15)21(18)25/h3-11,13,17,19H,12H2,1-2H3
InChIKeyBCFCZZKHWMNXRV-UHFFFAOYSA-N
XLogP3.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate
CID 174248249
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71480163
(1,4-dioxonaphthalen-2-yl)methyl propanoate
CID 139943491
2-methylnaphthalene-1,4-dione;methyl propanoate
CID 68918389
methyl 4-amino-2-phenylpentanoate
CID 57041145
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate (CID 138982383) is dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate is COC(=O)C(CC(C1=CC(=O)c2ccccc2C1=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate?
The InChIKey is BCFCZZKHWMNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-28-22(26)19(23(27)29-2)12-17(14-8-4-3-5-9-14)18-13-20(24)15-10-6-7-11-16(15)21(18)25/h3-11,13,17,19H,12H2,1-2H3.
What are the key properties of dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate?
dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate has a molecular weight of 392.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate is sourced from PubChem (CID 138982383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).