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

C26H22F5N5O3 — CID 90262114

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C26H22F5N5O3/c1-13-6-5-7-19(36-26(37)35(4)33-34-36)17(13)11-38-20-9-8-16(10-14(20)2)15(3)32-39-12-18-21(27)23(29)25(31)24(30)22(18)28/h5-10H,11-12H2,1-4H3
InChIKeyRTOYIWSRMYFCAL-UHFFFAOYSA-N
MW547.48 g/mol
LogP4.80
Rot. Bonds8

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 90262114) has the molecular formula C26H22F5N5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID90262114
Molecular FormulaC26H22F5N5O3
Molecular Weight547.48 g/mol
Exact Mass547.16
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C26H22F5N5O3/c1-13-6-5-7-19(36-26(37)35(4)33-34-36)17(13)11-38-20-9-8-16(10-14(20)2)15(3)32-39-12-18-21(27)23(29)25(31)24(30)22(18)28/h5-10H,11-12H2,1-4H3
InChIKeyRTOYIWSRMYFCAL-UHFFFAOYSA-N
XLogP4.80
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (CID 90262114) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is CC(=NOCc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is RTOYIWSRMYFCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O3/c1-13-6-5-7-19(36-26(37)35(4)33-34-36)17(13)11-38-20-9-8-16(10-14(20)2)15(3)32-39-12-18-21(27)23(29)25(31)24(30)22(18)28/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 547.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 90262114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).