1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one

C23H17F5N4O2 — CID 121382569

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H17F5N4O2/c1-11-5-4-6-15(32-23(33)31(3)29-30-32)14(11)10-34-16-8-7-13(9-12(16)2)17-18(24)20(26)22(28)21(27)19(17)25/h4-9H,10H2,1-3H3
InChIKeyWLVPZAONDKTZHS-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.52
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 121382569) has the molecular formula C23H17F5N4O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID121382569
Molecular FormulaC23H17F5N4O2
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H17F5N4O2/c1-11-5-4-6-15(32-23(33)31(3)29-30-32)14(11)10-34-16-8-7-13(9-12(16)2)17-18(24)20(26)22(28)21(27)19(17)25/h4-9H,10H2,1-3H3
InChIKeyWLVPZAONDKTZHS-UHFFFAOYSA-N
XLogP4.52
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 121382569) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one is Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is WLVPZAONDKTZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2/c1-11-5-4-6-15(32-23(33)31(3)29-30-32)14(11)10-34-16-8-7-13(9-12(16)2)17-18(24)20(26)22(28)21(27)19(17)25/h4-9H,10H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 476.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 121382569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).