2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one

C23H29NO3 — CID 22596158

IUPAC2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
SMILESCCOc1ccc(C(CC(C)C)N2Cc3ccccc3C2=O)cc1OCC
InChIInChI=1S/C23H29NO3/c1-5-26-21-12-11-17(14-22(21)27-6-2)20(13-16(3)4)24-15-18-9-7-8-10-19(18)23(24)25/h7-12,14,16,20H,5-6,13,15H2,1-4H3
InChIKeyAAIMIQQPTUGNSD-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.23
Rot. Bonds8

About 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one

2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one (PubChem CID 22596158) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
PubChem CID22596158
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
SMILESCCOc1ccc(C(CC(C)C)N2Cc3ccccc3C2=O)cc1OCC
InChIInChI=1S/C23H29NO3/c1-5-26-21-12-11-17(14-22(21)27-6-2)20(13-16(3)4)24-15-18-9-7-8-10-19(18)23(24)25/h7-12,14,16,20H,5-6,13,15H2,1-4H3
InChIKeyAAIMIQQPTUGNSD-UHFFFAOYSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
CID 10222178
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10457485
2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
CID 59636977
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
(3R)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723076
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723043
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
CID 19690194
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one (CID 22596158) is 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one is CCOc1ccc(C(CC(C)C)N2Cc3ccccc3C2=O)cc1OCC.
What is the InChIKey of 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one?
The InChIKey is AAIMIQQPTUGNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-26-21-12-11-17(14-22(21)27-6-2)20(13-16(3)4)24-15-18-9-7-8-10-19(18)23(24)25/h7-12,14,16,20H,5-6,13,15H2,1-4H3.
What are the key properties of 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one?
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one is sourced from PubChem (CID 22596158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).