(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile

C26H24ClN3O — CID 167079722

IUPAC(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C(/Nc1ccc(OCc2ccccn2)c(Cl)c1)c1cc(C)c(C)cc1C
InChIInChI=1S/C26H24ClN3O/c1-5-20(15-28)26(23-13-18(3)17(2)12-19(23)4)30-21-9-10-25(24(27)14-21)31-16-22-8-6-7-11-29-22/h5-14,30H,1,16H2,2-4H3/b26-20-
InChIKeyIAOIRUWGLUVNCH-QOMWVZHYSA-N
MW429.95 g/mol
LogP6.77
Rot. Bonds7

About (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile

(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile (PubChem CID 167079722) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile
PubChem CID167079722
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC Name(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C(/Nc1ccc(OCc2ccccn2)c(Cl)c1)c1cc(C)c(C)cc1C
InChIInChI=1S/C26H24ClN3O/c1-5-20(15-28)26(23-13-18(3)17(2)12-19(23)4)30-21-9-10-25(24(27)14-21)31-16-22-8-6-7-11-29-22/h5-14,30H,1,16H2,2-4H3/b26-20-
InChIKeyIAOIRUWGLUVNCH-QOMWVZHYSA-N
XLogP6.77
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile with MolForge

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Related Compounds

(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide
CID 15603212
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
CID 172888497
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609787
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
CID 158838037
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile (CID 167079722) is (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile is C=C/C(C#N)=C(/Nc1ccc(OCc2ccccn2)c(Cl)c1)c1cc(C)c(C)cc1C.
What is the InChIKey of (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile?
The InChIKey is IAOIRUWGLUVNCH-QOMWVZHYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-5-20(15-28)26(23-13-18(3)17(2)12-19(23)4)30-21-9-10-25(24(27)14-21)31-16-22-8-6-7-11-29-22/h5-14,30H,1,16H2,2-4H3/b26-20-.
What are the key properties of (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile?
(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile has a molecular weight of 429.95 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile is sourced from PubChem (CID 167079722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).