methyl 2-phenylbenzo[e]isoindole-3-carboxylate

C20H15NO2 — CID 46946312

IUPACmethyl 2-phenylbenzo[e]isoindole-3-carboxylate
SMILESCOC(=O)c1c2ccc3ccccc3c2cn1-c1ccccc1
InChIInChI=1S/C20H15NO2/c1-23-20(22)19-17-12-11-14-7-5-6-10-16(14)18(17)13-21(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyBLMWLTYZCRTWRJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.57
Rot. Bonds2

About methyl 2-phenylbenzo[e]isoindole-3-carboxylate

methyl 2-phenylbenzo[e]isoindole-3-carboxylate (PubChem CID 46946312) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 2-phenylbenzo[e]isoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenylbenzo[e]isoindole-3-carboxylate
PubChem CID46946312
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-phenylbenzo[e]isoindole-3-carboxylate
SMILESCOC(=O)c1c2ccc3ccccc3c2cn1-c1ccccc1
InChIInChI=1S/C20H15NO2/c1-23-20(22)19-17-12-11-14-7-5-6-10-16(14)18(17)13-21(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyBLMWLTYZCRTWRJ-UHFFFAOYSA-N
XLogP4.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylbenzo[e]isoindole-3-carboxylate?
The IUPAC name of methyl 2-phenylbenzo[e]isoindole-3-carboxylate (CID 46946312) is methyl 2-phenylbenzo[e]isoindole-3-carboxylate.
What is the SMILES notation for methyl 2-phenylbenzo[e]isoindole-3-carboxylate?
The canonical SMILES for methyl 2-phenylbenzo[e]isoindole-3-carboxylate is COC(=O)c1c2ccc3ccccc3c2cn1-c1ccccc1.
What is the InChIKey of methyl 2-phenylbenzo[e]isoindole-3-carboxylate?
The InChIKey is BLMWLTYZCRTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-23-20(22)19-17-12-11-14-7-5-6-10-16(14)18(17)13-21(19)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of methyl 2-phenylbenzo[e]isoindole-3-carboxylate?
methyl 2-phenylbenzo[e]isoindole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylbenzo[e]isoindole-3-carboxylate is sourced from PubChem (CID 46946312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).