(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C26H25FN2O4 — CID 92723063

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)Nc2cccc(F)c2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H25FN2O4/c1-3-33-23-12-11-17(13-24(23)32-2)22(15-25(30)28-20-9-6-8-19(27)14-20)29-16-18-7-4-5-10-21(18)26(29)31/h4-14,22H,3,15-16H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyOFDCWDXOHUCINC-QFIPXVFZSA-N
MW448.49 g/mol
LogP4.96
Rot. Bonds8

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92723063) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92723063
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)Nc2cccc(F)c2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H25FN2O4/c1-3-33-23-12-11-17(13-24(23)32-2)22(15-25(30)28-20-9-6-8-19(27)14-20)29-16-18-7-4-5-10-21(18)26(29)31/h4-14,22H,3,15-16H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyOFDCWDXOHUCINC-QFIPXVFZSA-N
XLogP4.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(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
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723043
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
(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
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
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
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92723063) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is CCOc1ccc([C@H](CC(=O)Nc2cccc(F)c2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is OFDCWDXOHUCINC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-3-33-23-12-11-17(13-24(23)32-2)22(15-25(30)28-20-9-6-8-19(27)14-20)29-16-18-7-4-5-10-21(18)26(29)31/h4-14,22H,3,15-16H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 448.49 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92723063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).