N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H18N2O4 — CID 56570239

IUPACN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)O3)on2)cc1
InChIInChI=1S/C21H18N2O4/c1-2-13-7-9-14(10-8-13)17-12-19(27-23-17)22-20(24)18-11-15-5-3-4-6-16(15)21(25)26-18/h3-10,12,18H,2,11H2,1H3,(H,22,24)
InChIKeyHOQDXXBSKZNLHO-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.62
Rot. Bonds4

About N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 56570239) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID56570239
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)O3)on2)cc1
InChIInChI=1S/C21H18N2O4/c1-2-13-7-9-14(10-8-13)17-12-19(27-23-17)22-20(24)18-11-15-5-3-4-6-16(15)21(25)26-18/h3-10,12,18H,2,11H2,1H3,(H,22,24)
InChIKeyHOQDXXBSKZNLHO-UHFFFAOYSA-N
XLogP3.62
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 56570239) is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)O3)on2)cc1.
What is the InChIKey of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is HOQDXXBSKZNLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-13-7-9-14(10-8-13)17-12-19(27-23-17)22-20(24)18-11-15-5-3-4-6-16(15)21(25)26-18/h3-10,12,18H,2,11H2,1H3,(H,22,24).
What are the key properties of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 56570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).