2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

C28H27N3O — CID 72518754

IUPAC2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)C1
InChIInChI=1S/C28H27N3O/c1-4-21-15-20(16-23-11-8-14-31(3)28(21)23)12-13-25-17-24(26(19-29)30-2)18-27(32-25)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17,27H,4,8,11,14,18H2,1,3H3
InChIKeyNLVXMKCUAFFXFQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.39
Rot. Bonds4

About 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 72518754) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID72518754
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)C1
InChIInChI=1S/C28H27N3O/c1-4-21-15-20(16-23-11-8-14-31(3)28(21)23)12-13-25-17-24(26(19-29)30-2)18-27(32-25)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17,27H,4,8,11,14,18H2,1,3H3
InChIKeyNLVXMKCUAFFXFQ-UHFFFAOYSA-N
XLogP6.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.39
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 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (CID 72518754) is 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)C1.
What is the InChIKey of 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NLVXMKCUAFFXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-4-21-15-20(16-23-11-8-14-31(3)28(21)23)12-13-25-17-24(26(19-29)30-2)18-27(32-25)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17,27H,4,8,11,14,18H2,1,3H3.
What are the key properties of 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 421.54 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 72518754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).