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

C17H15NO5 — CID 670756

IUPACethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)12-4-3-5-13(8-12)18-16(19)11-6-7-14-15(9-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyIAQBGUXRXJBWLQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.84
Rot. Bonds4

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

ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate (PubChem CID 670756) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate
PubChem CID670756
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15NO5/c1-2-21-17(20)12-4-3-5-13(8-12)18-16(19)11-6-7-14-15(9-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyIAQBGUXRXJBWLQ-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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Related Compounds

CID 305103
CID 305103
CID 321423
CID 321423
CID 669591
CID 669591
CID 692750
CID 692750
CID 803518
CID 803518
CID 844944
CID 844944
CID 847830
CID 847830
CID 947879
CID 947879
CID 669590
CID 669590
CID 823562
CID 823562
CID 2214195
CID 2214195
CID 584683
CID 584683

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate (CID 670756) is ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate?
The InChIKey is IAQBGUXRXJBWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-21-17(20)12-4-3-5-13(8-12)18-16(19)11-6-7-14-15(9-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylamino)benzoate?
ethyl 3-(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 3-(1,3-benzodioxole-5-carbonylamino)benzoate is sourced from PubChem (CID 670756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).