methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate

C33H30N2O5 — CID 66899891

IUPACmethyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3ccccc3)cc1)C2.COC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C23H19NO3.C10H11NO2/c1-27-23(26)19-11-12-20-14-24(15-21(20)13-19)22(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7/h2-13H,14-15H2,1H3;2-4,11H,5-6H2,1H3
InChIKeySIGASJCZUHYDQG-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.37
Rot. Bonds4

About methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate

methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate (PubChem CID 66899891) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate
PubChem CID66899891
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Namemethyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3ccccc3)cc1)C2.COC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C23H19NO3.C10H11NO2/c1-27-23(26)19-11-12-20-14-24(15-21(20)13-19)22(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7/h2-13H,14-15H2,1H3;2-4,11H,5-6H2,1H3
InChIKeySIGASJCZUHYDQG-UHFFFAOYSA-N
XLogP5.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate (CID 66899891) is methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(-c3ccccc3)cc1)C2.COC(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is SIGASJCZUHYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3.C10H11NO2/c1-27-23(26)19-11-12-20-14-24(15-21(20)13-19)22(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7/h2-13H,14-15H2,1H3;2-4,11H,5-6H2,1H3.
What are the key properties of methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate?
methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydro-1H-isoindole-5-carboxylate;methyl 2-(4-phenylbenzoyl)-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 66899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).