[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C23H20F2N2O8 — CID 2549881

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H20F2N2O8/c1-12-16(13(2)35-27-12)10-31-17-6-4-14(8-19(17)30-3)22(29)32-11-21(28)26-15-5-7-18-20(9-15)34-23(24,25)33-18/h4-9H,10-11H2,1-3H3,(H,26,28)
InChIKeyBRSAEAWSHDEEOC-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.00
Rot. Bonds8

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 2549881) has the molecular formula C23H20F2N2O8 and a molecular weight of 490.42 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID2549881
Molecular FormulaC23H20F2N2O8
Molecular Weight490.42 g/mol
Exact Mass490.12
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H20F2N2O8/c1-12-16(13(2)35-27-12)10-31-17-6-4-14(8-19(17)30-3)22(29)32-11-21(28)26-15-5-7-18-20(9-15)34-23(24,25)33-18/h4-9H,10-11H2,1-3H3,(H,26,28)
InChIKeyBRSAEAWSHDEEOC-UHFFFAOYSA-N
XLogP4.00
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[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
Methyl 4,5-dimethoxy-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}benzoate
CID 1246353
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2448238
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2449400
[2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2466837
N-(1,3-benzodioxol-5-yl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 2476997
N-1,3-benzodioxol-5-yl-5-(4-methoxyphenyl)-3-isoxazolecarboxamide
CID 3685907
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 3933312
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
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 [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of [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) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is BRSAEAWSHDEEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O8/c1-12-16(13(2)35-27-12)10-31-17-6-4-14(8-19(17)30-3)22(29)32-11-21(28)26-15-5-7-18-20(9-15)34-23(24,25)33-18/h4-9H,10-11H2,1-3H3,(H,26,28).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 490.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).