1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine

C26H23N3O2 — CID 126032529

IUPAC1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
SMILESCOc1cc(C=Nc2cc(C)nn2-c2ccccc2)c#cc1OCc1cccc(C)c1
InChIInChI=1S/C26H23N3O2/c1-19-8-7-9-22(14-19)18-31-24-13-12-21(16-25(24)30-3)17-27-26-15-20(2)28-29(26)23-10-5-4-6-11-23/h4-11,14-17H,18H2,1-3H3
InChIKeyCDEBZTAJMBPAIV-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.43
Rot. Bonds7

About 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine

1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine (PubChem CID 126032529) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
PubChem CID126032529
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
SMILESCOc1cc(C=Nc2cc(C)nn2-c2ccccc2)c#cc1OCc1cccc(C)c1
InChIInChI=1S/C26H23N3O2/c1-19-8-7-9-22(14-19)18-31-24-13-12-21(16-25(24)30-3)17-27-26-15-20(2)28-29(26)23-10-5-4-6-11-23/h4-11,14-17H,18H2,1-3H3
InChIKeyCDEBZTAJMBPAIV-UHFFFAOYSA-N
XLogP5.43
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
CID 126078676
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
CID 126075969
4-methyl-6-[(3-methylphenyl)methoxy]-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 95922752
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520379
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-methylaniline
CID 5084766
6-[(3-chlorophenyl)methoxy]-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridine
CID 50793866
4-methoxy-3-[(3-methylphenyl)methoxy]aniline
CID 16792794
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine?
The IUPAC name of 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine (CID 126032529) is 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine.
What is the SMILES notation for 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine?
The canonical SMILES for 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine is COc1cc(C=Nc2cc(C)nn2-c2ccccc2)c#cc1OCc1cccc(C)c1.
What is the InChIKey of 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine?
The InChIKey is CDEBZTAJMBPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-19-8-7-9-22(14-19)18-31-24-13-12-21(16-25(24)30-3)17-27-26-15-20(2)28-29(26)23-10-5-4-6-11-23/h4-11,14-17H,18H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine?
1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine has a molecular weight of 409.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine is sourced from PubChem (CID 126032529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).