methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate

C23H19NO3 — CID 176522457

IUPACmethyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccc(C)cc21
InChIInChI=1S/C23H19NO3/c1-15-11-12-19-20(13-15)23(22(26)27-2,24-21(19)25)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-14H,1-2H3,(H,24,25)
InChIKeyKNFVQYWOBUDRSQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.82
Rot. Bonds3

About methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate

methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522457) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522457
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Namemethyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccc(C)cc21
InChIInChI=1S/C23H19NO3/c1-15-11-12-19-20(13-15)23(22(26)27-2,24-21(19)25)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-14H,1-2H3,(H,24,25)
InChIKeyKNFVQYWOBUDRSQ-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
methyl (2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylate
CID 171482584
3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
CID 155187215
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
3-methyl-3-phenacyl-5-phenyl-2H-isoindol-1-one
CID 132607709
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
3-methyl-5-phenyl-9,9-bis[3-(3-phenylphenyl)phenyl]fluorene
CID 164755332
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135063303

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate (CID 176522457) is methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccc(C)cc21.
What is the InChIKey of methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is KNFVQYWOBUDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-15-11-12-19-20(13-15)23(22(26)27-2,24-21(19)25)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-14H,1-2H3,(H,24,25).
What are the key properties of methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).