[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H20N2O7 — CID 2125103

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O7/c1-13-18(14(2)31-24-13)10-27-17-6-3-15(4-7-17)22(26)28-11-21(25)23-16-5-8-19-20(9-16)30-12-29-19/h3-9H,10-12H2,1-2H3,(H,23,25)
InChIKeyZVMLXBLSHLMJAM-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.39
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2125103) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2125103
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N2O7/c1-13-18(14(2)31-24-13)10-27-17-6-3-15(4-7-17)22(26)28-11-21(25)23-16-5-8-19-20(9-16)30-12-29-19/h3-9H,10-12H2,1-2H3,(H,23,25)
InChIKeyZVMLXBLSHLMJAM-UHFFFAOYSA-N
XLogP3.39
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2125103) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is ZVMLXBLSHLMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-13-18(14(2)31-24-13)10-27-17-6-3-15(4-7-17)22(26)28-11-21(25)23-16-5-8-19-20(9-16)30-12-29-19/h3-9H,10-12H2,1-2H3,(H,23,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 424.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).