2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile

C25H20ClF3N4O4 — CID 167344136

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
SMILESCC12COCCN1c1cc(OCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2
InChIInChI=1S/C25H20ClF3N4O4/c1-24-13-32-22(33(24)6-7-35-14-24)10-21(31-23(32)34)36-12-15-2-5-20(16(8-15)11-30)37-17-3-4-19(26)18(9-17)25(27,28)29/h2-5,8-10H,6-7,12-14H2,1H3
InChIKeyZGQQMOLFTXFQEP-UHFFFAOYSA-N
MW532.91 g/mol
LogP4.77
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile (PubChem CID 167344136) has the molecular formula C25H20ClF3N4O4 and a molecular weight of 532.91 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
PubChem CID167344136
Molecular FormulaC25H20ClF3N4O4
Molecular Weight532.91 g/mol
Exact Mass532.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
SMILESCC12COCCN1c1cc(OCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2
InChIInChI=1S/C25H20ClF3N4O4/c1-24-13-32-22(33(24)6-7-35-14-24)10-21(31-23(32)34)36-12-15-2-5-20(16(8-15)11-30)37-17-3-4-19(26)18(9-17)25(27,28)29/h2-5,8-10H,6-7,12-14H2,1H3
InChIKeyZGQQMOLFTXFQEP-UHFFFAOYSA-N
XLogP4.77
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile (CID 167344136) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile is CC12COCCN1c1cc(OCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?
The InChIKey is ZGQQMOLFTXFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O4/c1-24-13-32-22(33(24)6-7-35-14-24)10-21(31-23(32)34)36-12-15-2-5-20(16(8-15)11-30)37-17-3-4-19(26)18(9-17)25(27,28)29/h2-5,8-10H,6-7,12-14H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile has a molecular weight of 532.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 167344136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).