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

C17H15NO5 — CID 785868

IUPACethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMNAPLMLDXHLQRT-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.84
Rot. Bonds4

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

ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (PubChem CID 785868) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
PubChem CID785868
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMNAPLMLDXHLQRT-UHFFFAOYSA-N
XLogP2.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (CID 785868) is ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
The InChIKey is MNAPLMLDXHLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate?
ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate has a molecular weight of 313.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is sourced from PubChem (CID 785868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).