1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one

C26H25N5O3 — CID 122492527

IUPAC1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCON=C(c1ccccc1)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C26H25N5O3/c1-4-16-34-27-25(20-11-6-5-7-12-20)21-13-9-14-22(17-21)33-18-23-19(2)10-8-15-24(23)31-26(32)30(3)28-29-31/h4-15,17H,1,16,18H2,2-3H3
InChIKeyZYGADQLAPHRJKV-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.81
Rot. Bonds9

About 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 122492527) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID122492527
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCON=C(c1ccccc1)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C26H25N5O3/c1-4-16-34-27-25(20-11-6-5-7-12-20)21-13-9-14-22(17-21)33-18-23-19(2)10-8-15-24(23)31-26(32)30(3)28-29-31/h4-15,17H,1,16,18H2,2-3H3
InChIKeyZYGADQLAPHRJKV-UHFFFAOYSA-N
XLogP3.81
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 91754704
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492517
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262035
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 122492527) is 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one is C=CCON=C(c1ccccc1)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is ZYGADQLAPHRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-4-16-34-27-25(20-11-6-5-7-12-20)21-13-9-14-22(17-21)33-18-23-19(2)10-8-15-24(23)31-26(32)30(3)28-29-31/h4-15,17H,1,16,18H2,2-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 455.52 g/mol, XLogP of 3.81, 9 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-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 122492527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).