N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

C22H20N2O7 — CID 46949212

IUPACN-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
SMILESCOc1ccc(-c2c(-c3cc(OC)c4c(c3)OCO4)noc2N(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C22H20N2O7/c1-12(25)24(13(2)26)22-19(14-5-7-16(27-3)8-6-14)20(23-31-22)15-9-17(28-4)21-18(10-15)29-11-30-21/h5-10H,11H2,1-4H3
InChIKeyMSKAGGDLBMAOCZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.65
Rot. Bonds5

About N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 46949212) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
PubChem CID46949212
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
SMILESCOc1ccc(-c2c(-c3cc(OC)c4c(c3)OCO4)noc2N(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C22H20N2O7/c1-12(25)24(13(2)26)22-19(14-5-7-16(27-3)8-6-14)20(23-31-22)15-9-17(28-4)21-18(10-15)29-11-30-21/h5-10H,11H2,1-4H3
InChIKeyMSKAGGDLBMAOCZ-UHFFFAOYSA-N
XLogP3.65
TPSA100.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The IUPAC name of N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide (CID 46949212) is N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide is COc1ccc(-c2c(-c3cc(OC)c4c(c3)OCO4)noc2N(C(C)=O)C(C)=O)cc1.
What is the InChIKey of N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
The InChIKey is MSKAGGDLBMAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-12(25)24(13(2)26)22-19(14-5-7-16(27-3)8-6-14)20(23-31-22)15-9-17(28-4)21-18(10-15)29-11-30-21/h5-10H,11H2,1-4H3.
What are the key properties of N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide?
N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 424.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 46949212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).