2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one

C24H24N2O5 — CID 59636977

IUPAC2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
SMILESCCOc1ccc(C(CC(=O)Cc2ccon2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H24N2O5/c1-3-30-22-9-8-16(12-23(22)29-2)21(14-19(27)13-18-10-11-31-25-18)26-15-17-6-4-5-7-20(17)24(26)28/h4-12,21H,3,13-15H2,1-2H3
InChIKeyVFQGZNWYDLKROI-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.98
Rot. Bonds9

About 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one

2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one (PubChem CID 59636977) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
PubChem CID59636977
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
SMILESCCOc1ccc(C(CC(=O)Cc2ccon2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H24N2O5/c1-3-30-22-9-8-16(12-23(22)29-2)21(14-19(27)13-18-10-11-31-25-18)26-15-17-6-4-5-7-20(17)24(26)28/h4-12,21H,3,13-15H2,1-2H3
InChIKeyVFQGZNWYDLKROI-UHFFFAOYSA-N
XLogP3.98
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one with MolForge

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Related Compounds

sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
(3R)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723076
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
(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)propanamide;ethane
CID 144962077
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
CID 10222178
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one (CID 59636977) is 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one is CCOc1ccc(C(CC(=O)Cc2ccon2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one?
The InChIKey is VFQGZNWYDLKROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-30-22-9-8-16(12-23(22)29-2)21(14-19(27)13-18-10-11-31-25-18)26-15-17-6-4-5-7-20(17)24(26)28/h4-12,21H,3,13-15H2,1-2H3.
What are the key properties of 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one?
2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one has a molecular weight of 420.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one is sourced from PubChem (CID 59636977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).