7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one

C23H25F3N2O4 — CID 121328247

IUPAC7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCN1CCN(CCOc2ccc3c(c2)OCC(c2ccc(OC(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C23H25F3N2O4/c1-27-8-10-28(11-9-27)12-13-30-18-6-7-19-21(14-18)31-15-20(22(19)29)16-2-4-17(5-3-16)32-23(24,25)26/h2-7,14,20H,8-13,15H2,1H3
InChIKeyCNGPLZKTVLZNMZ-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.57
Rot. Bonds6

About 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one

7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 121328247) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID121328247
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCN1CCN(CCOc2ccc3c(c2)OCC(c2ccc(OC(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C23H25F3N2O4/c1-27-8-10-28(11-9-27)12-13-30-18-6-7-19-21(14-18)31-15-20(22(19)29)16-2-4-17(5-3-16)32-23(24,25)26/h2-7,14,20H,8-13,15H2,1H3
InChIKeyCNGPLZKTVLZNMZ-UHFFFAOYSA-N
XLogP3.57
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one (CID 121328247) is 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one is CN1CCN(CCOc2ccc3c(c2)OCC(c2ccc(OC(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is CNGPLZKTVLZNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-27-8-10-28(11-9-27)12-13-30-18-6-7-19-21(14-18)31-15-20(22(19)29)16-2-4-17(5-3-16)32-23(24,25)26/h2-7,14,20H,8-13,15H2,1H3.
What are the key properties of 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 450.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 121328247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).