ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate

C15H10F3NO4 — CID 121415515

IUPACethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C(F)(F)F)c(=O)oc1ccccc12
InChIInChI=1S/C15H10F3NO4/c1-2-22-14(21)12-10(15(16,17)18)9-11(19-12)7-5-3-4-6-8(7)23-13(9)20/h3-6,19H,2H2,1H3
InChIKeyNBDKQTLJBDBYAL-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.47
Rot. Bonds2

About ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate

ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 121415515) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID121415515
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Nameethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C(F)(F)F)c(=O)oc1ccccc12
InChIInChI=1S/C15H10F3NO4/c1-2-22-14(21)12-10(15(16,17)18)9-11(19-12)7-5-3-4-6-8(7)23-13(9)20/h3-6,19H,2H2,1H3
InChIKeyNBDKQTLJBDBYAL-UHFFFAOYSA-N
XLogP3.47
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate (CID 121415515) is ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C(F)(F)F)c(=O)oc1ccccc12.
What is the InChIKey of ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is NBDKQTLJBDBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c1-2-22-14(21)12-10(15(16,17)18)9-11(19-12)7-5-3-4-6-8(7)23-13(9)20/h3-6,19H,2H2,1H3.
What are the key properties of ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 325.24 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(trifluoromethyl)-1H-chromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 121415515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).