(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide

C22H18N2O2 — CID 6527824

IUPAC(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/C1=Cc2ccccc2OC1c1ccccc1
InChIInChI=1S/C22H18N2O2/c1-2-12-24-22(25)19(15-23)14-18-13-17-10-6-7-11-20(17)26-21(18)16-8-4-3-5-9-16/h2-11,13-14,21H,1,12H2,(H,24,25)/b19-14+
InChIKeyJLSFKWVKIITTOE-XMHGGMMESA-N
MW342.40 g/mol
LogP3.96
Rot. Bonds5

About (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 6527824) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
PubChem CID6527824
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/C1=Cc2ccccc2OC1c1ccccc1
InChIInChI=1S/C22H18N2O2/c1-2-12-24-22(25)19(15-23)14-18-13-17-10-6-7-11-20(17)26-21(18)16-8-4-3-5-9-16/h2-11,13-14,21H,1,12H2,(H,24,25)/b19-14+
InChIKeyJLSFKWVKIITTOE-XMHGGMMESA-N
XLogP3.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide (CID 6527824) is (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/C1=Cc2ccccc2OC1c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is JLSFKWVKIITTOE-XMHGGMMESA-N. The full InChI is InChI=1S/C22H18N2O2/c1-2-12-24-22(25)19(15-23)14-18-13-17-10-6-7-11-20(17)26-21(18)16-8-4-3-5-9-16/h2-11,13-14,21H,1,12H2,(H,24,25)/b19-14+.
What are the key properties of (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 6527824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).