N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C27H26N2O5 — CID 46278167

IUPACN-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C(C)=O)cc2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C27H26N2O5/c1-17(30)18-8-11-21(12-9-18)28-26(31)15-23(19-10-13-24(33-2)25(14-19)34-3)29-16-20-6-4-5-7-22(20)27(29)32/h4-14,23H,15-16H2,1-3H3,(H,28,31)
InChIKeyQHRDKMTWTZZDLF-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.63
Rot. Bonds8

About N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 46278167) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID46278167
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C(C)=O)cc2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C27H26N2O5/c1-17(30)18-8-11-21(12-9-18)28-26(31)15-23(19-10-13-24(33-2)25(14-19)34-3)29-16-20-6-4-5-7-22(20)27(29)32/h4-14,23H,15-16H2,1-3H3,(H,28,31)
InChIKeyQHRDKMTWTZZDLF-UHFFFAOYSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
CID 46277925
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 46278131
(3R)-N-(3-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691045
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 46278167) is N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc(C(CC(=O)Nc2ccc(C(C)=O)cc2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is QHRDKMTWTZZDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17(30)18-8-11-21(12-9-18)28-26(31)15-23(19-10-13-24(33-2)25(14-19)34-3)29-16-20-6-4-5-7-22(20)27(29)32/h4-14,23H,15-16H2,1-3H3,(H,28,31).
What are the key properties of N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 458.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 46278167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).