methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate

C29H21NO3 — CID 177458793

IUPACmethyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate
SMILESCOC(=O)c1c2c(cc3ccc(C#Cc4ccccc4)cc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H21NO3/c1-33-29(32)27-25-16-21(13-12-20-8-4-2-5-9-20)14-15-23(25)17-24-19-30(28(31)26(24)27)18-22-10-6-3-7-11-22/h2-11,14-17H,18-19H2,1H3
InChIKeyLEHZQBCLIVOSFW-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.18
Rot. Bonds3

About methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate

methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate (PubChem CID 177458793) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate
PubChem CID177458793
Molecular FormulaC29H21NO3
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate
SMILESCOC(=O)c1c2c(cc3ccc(C#Cc4ccccc4)cc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H21NO3/c1-33-29(32)27-25-16-21(13-12-20-8-4-2-5-9-20)14-15-23(25)17-24-19-30(28(31)26(24)27)18-22-10-6-3-7-11-22/h2-11,14-17H,18-19H2,1H3
InChIKeyLEHZQBCLIVOSFW-UHFFFAOYSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
CID 11024415
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
CID 73438716
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate
CID 11047280
2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
CID 90802356
methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
CID 158130333
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate (CID 177458793) is methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate is COC(=O)c1c2c(cc3ccc(C#Cc4ccccc4)cc13)CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate?
The InChIKey is LEHZQBCLIVOSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO3/c1-33-29(32)27-25-16-21(13-12-20-8-4-2-5-9-20)14-15-23(25)17-24-19-30(28(31)26(24)27)18-22-10-6-3-7-11-22/h2-11,14-17H,18-19H2,1H3.
What are the key properties of methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate?
methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate is sourced from PubChem (CID 177458793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).