6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid

C17H17F3N2O5 — CID 68974350

IUPAC6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid
SMILESCOc1cc(N2CCN(CC(F)(F)F)CC2)c2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C17H17F3N2O5/c1-26-10-6-11-13(23)8-14(16(24)25)27-15(11)12(7-10)22-4-2-21(3-5-22)9-17(18,19)20/h6-8H,2-5,9H2,1H3,(H,24,25)
InChIKeyLFUWCENJNIWHRP-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.18
Rot. Bonds4

About 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid

6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid (PubChem CID 68974350) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid
PubChem CID68974350
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid
SMILESCOc1cc(N2CCN(CC(F)(F)F)CC2)c2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C17H17F3N2O5/c1-26-10-6-11-13(23)8-14(16(24)25)27-15(11)12(7-10)22-4-2-21(3-5-22)9-17(18,19)20/h6-8H,2-5,9H2,1H3,(H,24,25)
InChIKeyLFUWCENJNIWHRP-UHFFFAOYSA-N
XLogP2.18
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid?
The IUPAC name of 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid (CID 68974350) is 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid?
The canonical SMILES for 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid is COc1cc(N2CCN(CC(F)(F)F)CC2)c2oc(C(=O)O)cc(=O)c2c1.
What is the InChIKey of 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid?
The InChIKey is LFUWCENJNIWHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-26-10-6-11-13(23)8-14(16(24)25)27-15(11)12(7-10)22-4-2-21(3-5-22)9-17(18,19)20/h6-8H,2-5,9H2,1H3,(H,24,25).
What are the key properties of 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid?
6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid has a molecular weight of 386.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylic acid is sourced from PubChem (CID 68974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).