(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

C34H31N3O — CID 59107496

IUPAC(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C34H31N3O/c1-4-26-20-25(21-27-12-11-19-37(3)33(26)27)17-18-31-22-28(32(24-35)36-2)23-34(38-31,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,20-22H,4,11-12,19,23H2,1,3H3/b18-17+,32-28+
InChIKeyKHDCSSOHHBUYNK-RVTDUYCHSA-N
MW497.64 g/mol
LogP7.59
Rot. Bonds5

About (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 59107496) has the molecular formula C34H31N3O and a molecular weight of 497.64 g/mol. Its IUPAC name is (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID59107496
Molecular FormulaC34H31N3O
Molecular Weight497.64 g/mol
Exact Mass497.25
IUPAC Name(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C34H31N3O/c1-4-26-20-25(21-27-12-11-19-37(3)33(26)27)17-18-31-22-28(32(24-35)36-2)23-34(38-31,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,20-22H,4,11-12,19,23H2,1,3H3/b18-17+,32-28+
InChIKeyKHDCSSOHHBUYNK-RVTDUYCHSA-N
XLogP7.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.59
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-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (CID 59107496) is (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(CC)c3c(c2)CCCN3C)OC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KHDCSSOHHBUYNK-RVTDUYCHSA-N. The full InChI is InChI=1S/C34H31N3O/c1-4-26-20-25(21-27-12-11-19-37(3)33(26)27)17-18-31-22-28(32(24-35)36-2)23-34(38-31,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-18,20-22H,4,11-12,19,23H2,1,3H3/b18-17+,32-28+.
What are the key properties of (2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 497.64 g/mol, XLogP of 7.59, 5 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-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59107496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).