3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide

C40H40N4O12 — CID 162114857

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
SMILESCCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC.CCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/2C20H20N2O6/c2*1-3-28-17-10-12(8-9-16(17)27-2)15(11-18(23)21-26)22-19(24)13-6-4-5-7-14(13)20(22)25/h2*4-10,15,26H,3,11H2,1-2H3,(H,21,23)
InChIKeyZGQADDFJRHDNQV-UHFFFAOYSA-N
MW768.78 g/mol
LogP4.65
Rot. Bonds14

About 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide

3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide (PubChem CID 162114857) has the molecular formula C40H40N4O12 and a molecular weight of 768.78 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
PubChem CID162114857
Molecular FormulaC40H40N4O12
Molecular Weight768.78 g/mol
Exact Mass768.26
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
SMILESCCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC.CCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/2C20H20N2O6/c2*1-3-28-17-10-12(8-9-16(17)27-2)15(11-18(23)21-26)22-19(24)13-6-4-5-7-14(13)20(22)25/h2*4-10,15,26H,3,11H2,1-2H3,(H,21,23)
InChIKeyZGQADDFJRHDNQV-UHFFFAOYSA-N
XLogP4.65
TPSA210.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide
CID 173103087
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide (CID 162114857) is 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide is CCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC.CCOc1cc(C(CC(=O)NO)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide?
The InChIKey is ZGQADDFJRHDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N2O6/c2*1-3-28-17-10-12(8-9-16(17)27-2)15(11-18(23)21-26)22-19(24)13-6-4-5-7-14(13)20(22)25/h2*4-10,15,26H,3,11H2,1-2H3,(H,21,23).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide?
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide has a molecular weight of 768.78 g/mol, XLogP of 4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide is sourced from PubChem (CID 162114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).