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

C30H32N2O4 — CID 67306451

IUPACmethyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(CC)C(=O)OC)C4C)cc2)cc1
InChIInChI=1S/C30H32N2O4/c1-5-7-20-8-10-22(11-9-20)28(33)31-24-15-12-21(13-16-24)23-14-17-25-19(3)32(29(34)26(25)18-23)27(6-2)30(35)36-4/h8-19,27H,5-7H2,1-4H3,(H,31,33)
InChIKeyWTTOSNOQMWUAQV-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.03
Rot. Bonds8

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

methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 67306451) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID67306451
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namemethyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(CC)C(=O)OC)C4C)cc2)cc1
InChIInChI=1S/C30H32N2O4/c1-5-7-20-8-10-22(11-9-20)28(33)31-24-15-12-21(13-16-24)23-14-17-25-19(3)32(29(34)26(25)18-23)27(6-2)30(35)36-4/h8-19,27H,5-7H2,1-4H3,(H,31,33)
InChIKeyWTTOSNOQMWUAQV-UHFFFAOYSA-N
XLogP6.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate with MolForge

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Related Compounds

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-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 123307237
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
methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599721
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-propylbenzamide
CID 60584849
methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
CID 67306796
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26268853
3-amino-4-chloro-N-(4-propylphenyl)benzamide
CID 43378583
4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-N-(4-propylphenyl)benzamide
CID 9294142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (CID 67306451) is methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is CCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(CC)C(=O)OC)C4C)cc2)cc1.
What is the InChIKey of methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is WTTOSNOQMWUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-5-7-20-8-10-22(11-9-20)28(33)31-24-15-12-21(13-16-24)23-14-17-25-19(3)32(29(34)26(25)18-23)27(6-2)30(35)36-4/h8-19,27H,5-7H2,1-4H3,(H,31,33).
What are the key properties of methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 484.60 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67306451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).