ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate

C20H19NO4 — CID 42628300

IUPACethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3CCOc4ccccc4C32)cc1
InChIInChI=1S/C20H19NO4/c1-2-24-20(23)13-7-9-14(10-8-13)21-18-15-5-3-4-6-17(15)25-12-11-16(18)19(21)22/h3-10,16,18H,2,11-12H2,1H3
InChIKeyKBOISUBAURUDGO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.35
Rot. Bonds3

About ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate

ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate (PubChem CID 42628300) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
PubChem CID42628300
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3CCOc4ccccc4C32)cc1
InChIInChI=1S/C20H19NO4/c1-2-24-20(23)13-7-9-14(10-8-13)21-18-15-5-3-4-6-17(15)25-12-11-16(18)19(21)22/h3-10,16,18H,2,11-12H2,1H3
InChIKeyKBOISUBAURUDGO-UHFFFAOYSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate?
The IUPAC name of ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate (CID 42628300) is ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate?
The canonical SMILES for ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C3CCOc4ccccc4C32)cc1.
What is the InChIKey of ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate?
The InChIKey is KBOISUBAURUDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-24-20(23)13-7-9-14(10-8-13)21-18-15-5-3-4-6-17(15)25-12-11-16(18)19(21)22/h3-10,16,18H,2,11-12H2,1H3.
What are the key properties of ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate?
ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate is sourced from PubChem (CID 42628300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).