3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one

C30H28N2O3 — CID 132576943

IUPAC3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one
SMILESCOc1ccc2c(c1)C(Nc1ccc(C)cc1)(C(c1ccccc1)c1ccccc1)N(OC)C2=O
InChIInChI=1S/C30H28N2O3/c1-21-14-16-24(17-15-21)31-30(27-20-25(34-2)18-19-26(27)29(33)32(30)35-3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,28,31H,1-3H3
InChIKeyIZGCPEVDTSMBCS-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.12
Rot. Bonds7

About 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one

3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one (PubChem CID 132576943) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one.

Molecular Properties

Compound Name3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one
PubChem CID132576943
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one
SMILESCOc1ccc2c(c1)C(Nc1ccc(C)cc1)(C(c1ccccc1)c1ccccc1)N(OC)C2=O
InChIInChI=1S/C30H28N2O3/c1-21-14-16-24(17-15-21)31-30(27-20-25(34-2)18-19-26(27)29(33)32(30)35-3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,28,31H,1-3H3
InChIKeyIZGCPEVDTSMBCS-UHFFFAOYSA-N
XLogP6.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one?
The IUPAC name of 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one (CID 132576943) is 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one.
What is the SMILES notation for 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one?
The canonical SMILES for 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one is COc1ccc2c(c1)C(Nc1ccc(C)cc1)(C(c1ccccc1)c1ccccc1)N(OC)C2=O.
What is the InChIKey of 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one?
The InChIKey is IZGCPEVDTSMBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-21-14-16-24(17-15-21)31-30(27-20-25(34-2)18-19-26(27)29(33)32(30)35-3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,28,31H,1-3H3.
What are the key properties of 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one?
3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one has a molecular weight of 464.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2,5-dimethoxy-3-(4-methylanilino)isoindol-1-one is sourced from PubChem (CID 132576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).