(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile

C24H22N2O4 — CID 108758789

IUPAC(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C(C#N)=C/c3ccccc3)CC1)O2
InChIInChI=1S/C24H22N2O4/c1-29-19-7-8-22-20(14-19)21(27)15-24(30-22)9-11-26(12-10-24)23(28)18(16-25)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3/b18-13+
InChIKeyJBOYJCODXLYHSV-QGOAFFKASA-N
MW402.45 g/mol
LogP3.63
Rot. Bonds3

About (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile

(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 108758789) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID108758789
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C(C#N)=C/c3ccccc3)CC1)O2
InChIInChI=1S/C24H22N2O4/c1-29-19-7-8-22-20(14-19)21(27)15-24(30-22)9-11-26(12-10-24)23(28)18(16-25)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3/b18-13+
InChIKeyJBOYJCODXLYHSV-QGOAFFKASA-N
XLogP3.63
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile (CID 108758789) is (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C(C#N)=C/c3ccccc3)CC1)O2.
What is the InChIKey of (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is JBOYJCODXLYHSV-QGOAFFKASA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-19-7-8-22-20(14-19)21(27)15-24(30-22)9-11-26(12-10-24)23(28)18(16-25)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3/b18-13+.
What are the key properties of (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile?
(E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 402.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 108758789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).