methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate

C16H13NO5 — CID 876555

IUPACmethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H13NO5/c1-20-16(19)10-2-5-12(6-3-10)17-15(18)11-4-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAXLKBOLVTDFBQM-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.45
Rot. Bonds3

About methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate

methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (PubChem CID 876555) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
PubChem CID876555
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namemethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H13NO5/c1-20-16(19)10-2-5-12(6-3-10)17-15(18)11-4-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAXLKBOLVTDFBQM-UHFFFAOYSA-N
XLogP2.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
3,4,5-Trimethoxybenzanilide
CID 305103
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 847830
(3E)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947879
N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 2214195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The IUPAC name of methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (CID 876555) is methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The InChIKey is AXLKBOLVTDFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-20-16(19)10-2-5-12(6-3-10)17-15(18)11-4-7-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate has a molecular weight of 299.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is sourced from PubChem (CID 876555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).