1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C25H24ClN5O3 — CID 90262035

IUPAC1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(c1cccc(Cl)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C25H24ClN5O3/c1-16-7-5-10-22(31-25(32)30(3)28-29-31)21(16)15-34-23-12-11-19(13-17(23)2)24(27-33-4)18-8-6-9-20(26)14-18/h5-14H,15H2,1-4H3
InChIKeyLPDOIFAASDSKCW-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.21
Rot. Bonds7

About 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 90262035) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID90262035
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(c1cccc(Cl)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C25H24ClN5O3/c1-16-7-5-10-22(31-25(32)30(3)28-29-31)21(16)15-34-23-12-11-19(13-17(23)2)24(27-33-4)18-8-6-9-20(26)14-18/h5-14H,15H2,1-4H3
InChIKeyLPDOIFAASDSKCW-UHFFFAOYSA-N
XLogP4.21
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.21
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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Related Compounds

1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90261994
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262001
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262012
1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 90262014
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262021
1-[2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262029
1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262086
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
1-methyl-4-[2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 90266889
1-[2-[[5-Fluoro-4-(2-methoxyphenyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117855671
1-[2-[(5-Fluoro-2-methyl-4-phenylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117855682
1-[2-[[4-(2-Fluorophenyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117855697

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 90262035) is 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is CON=C(c1cccc(Cl)c1)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is LPDOIFAASDSKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-16-7-5-10-22(31-25(32)30(3)28-29-31)21(16)15-34-23-12-11-19(13-17(23)2)24(27-33-4)18-8-6-9-20(26)14-18/h5-14H,15H2,1-4H3.
What are the key properties of 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 477.95 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).