methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate

C30H32N2O4 — CID 67306477

IUPACmethyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4c(C)cc(C)cc4C)cc3)cc2C1=O
InChIInChI=1S/C30H32N2O4/c1-17(2)27(30(35)36-6)32-16-23-8-7-22(15-25(23)29(32)34)21-9-11-24(12-10-21)31-28(33)26-19(4)13-18(3)14-20(26)5/h7-15,17,27H,16H2,1-6H3,(H,31,33)
InChIKeyBZMLOXPKHUMJTG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.68
Rot. Bonds6

About methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 67306477) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID67306477
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namemethyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4c(C)cc(C)cc4C)cc3)cc2C1=O
InChIInChI=1S/C30H32N2O4/c1-17(2)27(30(35)36-6)32-16-23-8-7-22(15-25(23)29(32)34)21-9-11-24(12-10-21)31-28(33)26-19(4)13-18(3)14-20(26)5/h7-15,17,27H,16H2,1-6H3,(H,31,33)
InChIKeyBZMLOXPKHUMJTG-UHFFFAOYSA-N
XLogP5.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (CID 67306477) is methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4c(C)cc(C)cc4C)cc3)cc2C1=O.
What is the InChIKey of methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is BZMLOXPKHUMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-17(2)27(30(35)36-6)32-16-23-8-7-22(15-25(23)29(32)34)21-9-11-24(12-10-21)31-28(33)26-19(4)13-18(3)14-20(26)5/h7-15,17,27H,16H2,1-6H3,(H,31,33).
What are the key properties of methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 484.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67306477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).