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

C23H22N2O7 — CID 3933312

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H22N2O7/c1-13-19(14(2)32-25-13)11-28-18-6-4-5-16(9-18)23(27)31-15(3)22(26)24-17-7-8-20-21(10-17)30-12-29-20/h4-10,15H,11-12H2,1-3H3,(H,24,26)
InChIKeyXKBZESWEBYPURN-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.78
Rot. Bonds7

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

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 3933312) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID3933312
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H22N2O7/c1-13-19(14(2)32-25-13)11-28-18-6-4-5-16(9-18)23(27)31-15(3)22(26)24-17-7-8-20-21(10-17)30-12-29-20/h4-10,15H,11-12H2,1-3H3,(H,24,26)
InChIKeyXKBZESWEBYPURN-UHFFFAOYSA-N
XLogP3.78
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4032784
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4790440
[1-(1,3-Benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16305627
N-(1,3-benzodioxol-5-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 690908
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 9113969
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2448238
N-(1,3-benzodioxol-5-yl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 2476997
[2-[(2,2-Difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2549881
5-(2H-1,3-Benzodioxol-5-YL)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988852
2-[(5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-3-yl)methoxy]-N-(6-ethyl-2-me thylphenyl)acetamide
CID 16020700
N-1,3-benzodioxol-5-yl-5-(3-hydroxyphenyl)-3-isoxazolecarboxamide
CID 17253021
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 2440377

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 3933312) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is XKBZESWEBYPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-13-19(14(2)32-25-13)11-28-18-6-4-5-16(9-18)23(27)31-15(3)22(26)24-17-7-8-20-21(10-17)30-12-29-20/h4-10,15H,11-12H2,1-3H3,(H,24,26).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 438.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 3933312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).