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

C28H28N2O4 — CID 123307237

IUPACmethyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ccc2C1C
InChIInChI=1S/C28H28N2O4/c1-5-25(28(33)34-4)30-18(3)23-15-12-21(16-24(23)27(30)32)19-10-13-22(14-11-19)29-26(31)20-8-6-17(2)7-9-20/h6-16,18,25H,5H2,1-4H3,(H,29,31)
InChIKeyBKHYWNPDTOYQGW-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.38
Rot. Bonds6

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

methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 123307237) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID123307237
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namemethyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ccc2C1C
InChIInChI=1S/C28H28N2O4/c1-5-25(28(33)34-4)30-18(3)23-15-12-21(16-24(23)27(30)32)19-10-13-22(14-11-19)29-26(31)20-8-6-17(2)7-9-20/h6-16,18,25H,5H2,1-4H3,(H,29,31)
InChIKeyBKHYWNPDTOYQGW-UHFFFAOYSA-N
XLogP5.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 140643612
methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
CID 123892011
2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307051
methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 140643607
methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 123817864
4-methyl-N-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]benzamide
CID 153454442
methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599721
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (CID 123307237) is methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is CCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ccc2C1C.
What is the InChIKey of methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is BKHYWNPDTOYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-25(28(33)34-4)30-18(3)23-15-12-21(16-24(23)27(30)32)19-10-13-22(14-11-19)29-26(31)20-8-6-17(2)7-9-20/h6-16,18,25H,5H2,1-4H3,(H,29,31).
What are the key properties of methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 456.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 123307237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).