2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

C27H27Cl2F3N4O3 — CID 155720273

IUPAC2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CCC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C(C)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N4O3.C2H6/c1-4-5-6-17(14(3)25(28,29)30)18-11-16(8-7-13(18)2)37-22-19(26)9-15(10-20(22)27)34-24(36)32-23(35)21(12-31)33-34;1-2/h6-11,14H,4-5H2,1-3H3,(H,32,35,36);1-2H3/b17-6-;
InChIKeyGVWWDRBSUGUWNF-MHUGMFFYSA-N
MW583.44 g/mol
LogP7.61
Rot. Bonds7

About 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (PubChem CID 155720273) has the molecular formula C27H27Cl2F3N4O3 and a molecular weight of 583.44 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
PubChem CID155720273
Molecular FormulaC27H27Cl2F3N4O3
Molecular Weight583.44 g/mol
Exact Mass582.14
IUPAC Name2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CCC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C(C)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N4O3.C2H6/c1-4-5-6-17(14(3)25(28,29)30)18-11-16(8-7-13(18)2)37-22-19(26)9-15(10-20(22)27)34-24(36)32-23(35)21(12-31)33-34;1-2/h6-11,14H,4-5H2,1-3H3,(H,32,35,36);1-2H3/b17-6-;
InChIKeyGVWWDRBSUGUWNF-MHUGMFFYSA-N
XLogP7.61
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The IUPAC name of 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (CID 155720273) is 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The canonical SMILES for 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is CC.CCC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C(C)C(F)(F)F.
What is the InChIKey of 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The InChIKey is GVWWDRBSUGUWNF-MHUGMFFYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O3.C2H6/c1-4-5-6-17(14(3)25(28,29)30)18-11-16(8-7-13(18)2)37-22-19(26)9-15(10-20(22)27)34-24(36)32-23(35)21(12-31)33-34;1-2/h6-11,14H,4-5H2,1-3H3,(H,32,35,36);1-2H3/b17-6-;.
What are the key properties of 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane has a molecular weight of 583.44 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is sourced from PubChem (CID 155720273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).