(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

C30H31N3O — CID 20611795

IUPAC(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C(C)(C)C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C30H31N3O/c1-29(2,3)33-17-9-10-23-18-22(14-16-28(23)33)13-15-26-19-24(27(21-31)32-5)20-30(4,34-26)25-11-7-6-8-12-25/h6-8,11-16,18-19H,9-10,17,20H2,1-4H3/b15-13+,27-24+
InChIKeyJBSBTWPBMMTNDC-WSECRAESSA-N
MW449.60 g/mol
LogP7.17
Rot. Bonds3

About (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611795) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20611795
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C(C)(C)C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C30H31N3O/c1-29(2,3)33-17-9-10-23-18-22(14-16-28(23)33)13-15-26-19-24(27(21-31)32-5)20-30(4,34-26)25-11-7-6-8-12-25/h6-8,11-16,18-19H,9-10,17,20H2,1-4H3/b15-13+,27-24+
InChIKeyJBSBTWPBMMTNDC-WSECRAESSA-N
XLogP7.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (CID 20611795) is (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C(C)(C)C)OC(C)(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JBSBTWPBMMTNDC-WSECRAESSA-N. The full InChI is InChI=1S/C30H31N3O/c1-29(2,3)33-17-9-10-23-18-22(14-16-28(23)33)13-15-26-19-24(27(21-31)32-5)20-30(4,34-26)25-11-7-6-8-12-25/h6-8,11-16,18-19H,9-10,17,20H2,1-4H3/b15-13+,27-24+.
What are the key properties of (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 449.60 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[(E)-2-(1-tert-butyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2-phenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).