3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one

C31H27F3N4O3 — CID 171934338

IUPAC3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(OCCCN2CCN(c3cnc4ccccc4n3)CC2)c(-c2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C31H27F3N4O3/c32-31(33,34)22-8-5-7-21(19-22)29-30(28(39)23-9-1-4-12-26(23)41-29)40-18-6-13-37-14-16-38(17-15-37)27-20-35-24-10-2-3-11-25(24)36-27/h1-5,7-12,19-20H,6,13-18H2
InChIKeyAQBGJCFSOSPCTN-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.01
Rot. Bonds7

About 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one

3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 171934338) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID171934338
Molecular FormulaC31H27F3N4O3
Molecular Weight560.58 g/mol
Exact Mass560.20
IUPAC Name3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(OCCCN2CCN(c3cnc4ccccc4n3)CC2)c(-c2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C31H27F3N4O3/c32-31(33,34)22-8-5-7-21(19-22)29-30(28(39)23-9-1-4-12-26(23)41-29)40-18-6-13-37-14-16-38(17-15-37)27-20-35-24-10-2-3-11-25(24)36-27/h1-5,7-12,19-20H,6,13-18H2
InChIKeyAQBGJCFSOSPCTN-UHFFFAOYSA-N
XLogP6.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one (CID 171934338) is 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one is O=c1c(OCCCN2CCN(c3cnc4ccccc4n3)CC2)c(-c2cccc(C(F)(F)F)c2)oc2ccccc12.
What is the InChIKey of 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is AQBGJCFSOSPCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c32-31(33,34)22-8-5-7-21(19-22)29-30(28(39)23-9-1-4-12-26(23)41-29)40-18-6-13-37-14-16-38(17-15-37)27-20-35-24-10-2-3-11-25(24)36-27/h1-5,7-12,19-20H,6,13-18H2.
What are the key properties of 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 560.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propoxy]-2-[3-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 171934338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).