methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate

C26H19NO3 — CID 176522449

IUPACmethyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cccc4ccccc34)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C26H19NO3/c1-30-25(29)26(23-12-5-4-10-22(23)24(28)27-26)19-15-13-18(14-16-19)21-11-6-8-17-7-2-3-9-20(17)21/h2-16H,1H3,(H,27,28)
InChIKeyBNCPGFPXFNQRDP-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.67
Rot. Bonds3

About methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522449) has the molecular formula C26H19NO3 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522449
Molecular FormulaC26H19NO3
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Namemethyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cccc4ccccc34)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C26H19NO3/c1-30-25(29)26(23-12-5-4-10-22(23)24(28)27-26)19-15-13-18(14-16-19)21-11-6-8-17-7-2-3-9-20(17)21/h2-16H,1H3,(H,27,28)
InChIKeyBNCPGFPXFNQRDP-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl-[(3-phenyl-naphthalene-1-carbonyl)-amino]-acetic acid methyl ester
CID 10430798
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098
ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 11249803
Ethyl 2-anthracen-9-yl-2-benzamidoacetate
CID 72737303
Methyl 2-(1,3-dioxobenzo[f]isoindol-4-yl)prop-2-enoate
CID 101747374
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 134945024
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772
ethyl (1R)-1-[(1R)-5-naphthalen-1-yl-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973662
Methyl 1-methyl-3-oxoisoindoline-1-carboxylate
CID 171365724

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522449) is methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(-c3cccc4ccccc34)cc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is BNCPGFPXFNQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3/c1-30-25(29)26(23-12-5-4-10-22(23)24(28)27-26)19-15-13-18(14-16-19)21-11-6-8-17-7-2-3-9-20(17)21/h2-16H,1H3,(H,27,28).
What are the key properties of methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-naphthalen-1-ylphenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).