1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C25H24ClN5O3 — CID 172938052

IUPAC1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1ccccc1Cl)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C25H24ClN5O3/c1-17-14-19(18(2)27-34-16-20-8-4-6-10-22(20)26)12-13-24(17)33-15-21-9-5-7-11-23(21)31-25(32)30(3)28-29-31/h4-14H,15-16H2,1-3H3/b27-18-
InChIKeyDRVTUDQFRJIVED-IMRQLAEWSA-N
MW477.95 g/mol
LogP4.45
Rot. Bonds8

About 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 172938052) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID172938052
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1ccccc1Cl)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C25H24ClN5O3/c1-17-14-19(18(2)27-34-16-20-8-4-6-10-22(20)26)12-13-24(17)33-15-21-9-5-7-11-23(21)31-25(32)30(3)28-29-31/h4-14H,15-16H2,1-3H3/b27-18-
InChIKeyDRVTUDQFRJIVED-IMRQLAEWSA-N
XLogP4.45
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.45
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-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172971771
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367349
1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367390
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2-chloro-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-methyl-4-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]tetrazol-5-one
CID 158154978
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-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 172938052) is 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is C/C(=N/OCc1ccccc1Cl)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is DRVTUDQFRJIVED-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-17-14-19(18(2)27-34-16-20-8-4-6-10-22(20)26)12-13-24(17)33-15-21-9-5-7-11-23(21)31-25(32)30(3)28-29-31/h4-14H,15-16H2,1-3H3/b27-18-.
What are the key properties of 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 477.95 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 172938052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).