methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate

C25H23NO3 — CID 11047280

IUPACmethyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate
SMILESCCCN1Cc2cc(C(=O)OC)c(-c3ccccc3)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C25H23NO3/c1-3-14-26-16-19-15-20(25(28)29-2)21(17-10-6-4-7-11-17)22(23(19)24(26)27)18-12-8-5-9-13-18/h4-13,15H,3,14,16H2,1-2H3
InChIKeyPDWGOADRIULHCX-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.17
Rot. Bonds5

About methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate

methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate (PubChem CID 11047280) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate
PubChem CID11047280
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Namemethyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate
SMILESCCCN1Cc2cc(C(=O)OC)c(-c3ccccc3)c(-c3ccccc3)c2C1=O
InChIInChI=1S/C25H23NO3/c1-3-14-26-16-19-15-20(25(28)29-2)21(17-10-6-4-7-11-17)22(23(19)24(26)27)18-12-8-5-9-13-18/h4-13,15H,3,14,16H2,1-2H3
InChIKeyPDWGOADRIULHCX-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate?
The IUPAC name of methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate (CID 11047280) is methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate?
The canonical SMILES for methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate is CCCN1Cc2cc(C(=O)OC)c(-c3ccccc3)c(-c3ccccc3)c2C1=O.
What is the InChIKey of methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate?
The InChIKey is PDWGOADRIULHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-3-14-26-16-19-15-20(25(28)29-2)21(17-10-6-4-7-11-17)22(23(19)24(26)27)18-12-8-5-9-13-18/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate?
methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate is sourced from PubChem (CID 11047280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).