6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C21H16Cl3F3N4O3 — CID 54580870

IUPAC6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(COc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H16Cl3F3N4O3/c22-12-1-3-14(4-2-12)33-10-18-29-28-17(30(18)6-5-21(25,26)27)9-31-16-8-13(23)7-15(24)20(16)34-11-19(31)32/h1-4,7-8H,5-6,9-11H2
InChIKeyIPVUVLXPSCDUAV-UHFFFAOYSA-N
MW535.74 g/mol
LogP5.70
Rot. Bonds7

About 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54580870) has the molecular formula C21H16Cl3F3N4O3 and a molecular weight of 535.74 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54580870
Molecular FormulaC21H16Cl3F3N4O3
Molecular Weight535.74 g/mol
Exact Mass534.02
IUPAC Name6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(COc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H16Cl3F3N4O3/c22-12-1-3-14(4-2-12)33-10-18-29-28-17(30(18)6-5-21(25,26)27)9-31-16-8-13(23)7-15(24)20(16)34-11-19(31)32/h1-4,7-8H,5-6,9-11H2
InChIKeyIPVUVLXPSCDUAV-UHFFFAOYSA-N
XLogP5.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54580870) is 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(COc2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is IPVUVLXPSCDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N4O3/c22-12-1-3-14(4-2-12)33-10-18-29-28-17(30(18)6-5-21(25,26)27)9-31-16-8-13(23)7-15(24)20(16)34-11-19(31)32/h1-4,7-8H,5-6,9-11H2.
What are the key properties of 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 535.74 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-[(4-chlorophenoxy)methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54580870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).