1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C21H23N5O3 — CID 118480852

IUPAC1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCO/N=C/c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C21H23N5O3/c1-14-11-15(12-22-28-3)7-10-20(14)29-13-18-17(16-8-9-16)5-4-6-19(18)26-21(27)25(2)23-24-26/h4-7,10-12,16H,8-9,13H2,1-3H3/b22-12+
InChIKeyQLKDGWJNUFPIHS-WSDLNYQXSA-N
MW393.45 g/mol
LogP2.71
Rot. Bonds7

About 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118480852) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118480852
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCO/N=C/c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C21H23N5O3/c1-14-11-15(12-22-28-3)7-10-20(14)29-13-18-17(16-8-9-16)5-4-6-19(18)26-21(27)25(2)23-24-26/h4-7,10-12,16H,8-9,13H2,1-3H3/b22-12+
InChIKeyQLKDGWJNUFPIHS-WSDLNYQXSA-N
XLogP2.71
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118480852) is 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CO/N=C/c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is QLKDGWJNUFPIHS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-11-15(12-22-28-3)7-10-20(14)29-13-18-17(16-8-9-16)5-4-6-19(18)26-21(27)25(2)23-24-26/h4-7,10-12,16H,8-9,13H2,1-3H3/b22-12+.
What are the key properties of 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 393.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118480852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).