4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol

C26H26N2O2 — CID 58130837

IUPAC4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol
SMILES[C-]#[N+]/C(=C1/C=C(C)OC(/C=C/c2ccc(O)c(C)c2)=C1)c1ccc(N(C)CC)cc1
InChIInChI=1S/C26H26N2O2/c1-6-28(5)23-11-9-21(10-12-23)26(27-4)22-16-19(3)30-24(17-22)13-7-20-8-14-25(29)18(2)15-20/h7-17,29H,6H2,1-3,5H3/b13-7+,26-22-
InChIKeyCEPAHFZJAZFPMS-GTLCNMGDSA-N
MW398.51 g/mol
LogP6.32
Rot. Bonds5

About 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol

4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol (PubChem CID 58130837) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol
PubChem CID58130837
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol
SMILES[C-]#[N+]/C(=C1/C=C(C)OC(/C=C/c2ccc(O)c(C)c2)=C1)c1ccc(N(C)CC)cc1
InChIInChI=1S/C26H26N2O2/c1-6-28(5)23-11-9-21(10-12-23)26(27-4)22-16-19(3)30-24(17-22)13-7-20-8-14-25(29)18(2)15-20/h7-17,29H,6H2,1-3,5H3/b13-7+,26-22-
InChIKeyCEPAHFZJAZFPMS-GTLCNMGDSA-N
XLogP6.32
TPSA37.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol?
The IUPAC name of 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol (CID 58130837) is 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol.
What is the SMILES notation for 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol?
The canonical SMILES for 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol is [C-]#[N+]/C(=C1/C=C(C)OC(/C=C/c2ccc(O)c(C)c2)=C1)c1ccc(N(C)CC)cc1.
What is the InChIKey of 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol?
The InChIKey is CEPAHFZJAZFPMS-GTLCNMGDSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-6-28(5)23-11-9-21(10-12-23)26(27-4)22-16-19(3)30-24(17-22)13-7-20-8-14-25(29)18(2)15-20/h7-17,29H,6H2,1-3,5H3/b13-7+,26-22-.
What are the key properties of 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol?
4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol has a molecular weight of 398.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4Z)-4-[[4-[ethyl(methyl)amino]phenyl]-isocyanomethylidene]-6-methylpyran-2-yl]ethenyl]-2-methylphenol is sourced from PubChem (CID 58130837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).