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

C19H21F3N2O5 — CID 68974762

IUPACethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(OC)cc(N3CCN(CC(F)(F)F)CC3)c2o1
InChIInChI=1S/C19H21F3N2O5/c1-3-28-18(26)16-10-15(25)13-8-12(27-2)9-14(17(13)29-16)24-6-4-23(5-7-24)11-19(20,21)22/h8-10H,3-7,11H2,1-2H3
InChIKeyBDFJNIVNIVYDRI-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.66
Rot. Bonds5

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

ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate (PubChem CID 68974762) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate
PubChem CID68974762
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Nameethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(OC)cc(N3CCN(CC(F)(F)F)CC3)c2o1
InChIInChI=1S/C19H21F3N2O5/c1-3-28-18(26)16-10-15(25)13-8-12(27-2)9-14(17(13)29-16)24-6-4-23(5-7-24)11-19(20,21)22/h8-10H,3-7,11H2,1-2H3
InChIKeyBDFJNIVNIVYDRI-UHFFFAOYSA-N
XLogP2.66
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate?
The IUPAC name of ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate (CID 68974762) is ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate?
The canonical SMILES for ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(OC)cc(N3CCN(CC(F)(F)F)CC3)c2o1.
What is the InChIKey of ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate?
The InChIKey is BDFJNIVNIVYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-3-28-18(26)16-10-15(25)13-8-12(27-2)9-14(17(13)29-16)24-6-4-23(5-7-24)11-19(20,21)22/h8-10H,3-7,11H2,1-2H3.
What are the key properties of ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate?
ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-4-oxo-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]chromene-2-carboxylate is sourced from PubChem (CID 68974762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).