2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid

C21H20N2O6 — CID 78525619

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCc1ccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H20N2O6/c1-13-2-4-14(5-3-13)16-11-21(29-23-16,12-19(24)25)20(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyLYVFCVHJUCCXSL-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.74
Rot. Bonds5

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid

2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 78525619) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID78525619
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCc1ccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H20N2O6/c1-13-2-4-14(5-3-13)16-11-21(29-23-16,12-19(24)25)20(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyLYVFCVHJUCCXSL-UHFFFAOYSA-N
XLogP2.74
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid with MolForge

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945839
methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
CID 82371702
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53010752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 110370546

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid (CID 78525619) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid is Cc1ccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is LYVFCVHJUCCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13-2-4-14(5-3-13)16-11-21(29-23-16,12-19(24)25)20(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 396.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 78525619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).