methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate

C25H19NO4 — CID 176522431

IUPACmethyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C25H19NO4/c1-29-20-13-14-21-22(16-20)25(24(28)30-2,26-23(21)27)19-10-6-9-18(15-19)12-11-17-7-4-3-5-8-17/h3-10,13-16H,1-2H3,(H,26,27)
InChIKeyPMGKQJDXZLHKTN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.26
Rot. Bonds3

About methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate

methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate (PubChem CID 176522431) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
PubChem CID176522431
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Namemethyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C25H19NO4/c1-29-20-13-14-21-22(16-20)25(24(28)30-2,26-23(21)27)19-10-6-9-18(15-19)12-11-17-7-4-3-5-8-17/h3-10,13-16H,1-2H3,(H,26,27)
InChIKeyPMGKQJDXZLHKTN-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-Methoxy-3-[3-(trifluoromethoxy)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 44478773
2-[4-Methoxy-3-(4-trifluoromethyl-phenylethynyl)-benzoylamino]-indane-2-carboxylic acid methyl ester
CID 67076275
ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973210
ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974064
Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
Methyl 6-methoxy-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522422
Methyl 6-methoxy-3-oxo-1-(3-(phenylamino)phenyl)isoindoline-1-carboxylate
CID 176522428
Methyl 1-(3-bromophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522443
Methyl 1-(3-iodophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522444
Methyl 1-([1,1'-biphenyl]-4-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522452
Methyl 1-(3',5'-dimethoxy-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522454

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate (CID 176522431) is methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The InChIKey is PMGKQJDXZLHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-29-20-13-14-21-22(16-20)25(24(28)30-2,26-23(21)27)19-10-6-9-18(15-19)12-11-17-7-4-3-5-8-17/h3-10,13-16H,1-2H3,(H,26,27).
What are the key properties of methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).