(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide

C21H18N2O2 — CID 749229

IUPAC(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/C2=Cc3ccccc3O[C@@H]2C)cc1
InChIInChI=1S/C21H18N2O2/c1-14-7-9-19(10-8-14)23-21(24)18(13-22)12-17-11-16-5-3-4-6-20(16)25-15(17)2/h3-12,15H,1-2H3,(H,23,24)/b18-12+/t15-/m1/s1
InChIKeyOFZSVYNIWBWBQO-GYZOOYGHSA-N
MW330.39 g/mol
LogP4.25
Rot. Bonds3

About (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 749229) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID749229
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/C2=Cc3ccccc3O[C@@H]2C)cc1
InChIInChI=1S/C21H18N2O2/c1-14-7-9-19(10-8-14)23-21(24)18(13-22)12-17-11-16-5-3-4-6-20(16)25-15(17)2/h3-12,15H,1-2H3,(H,23,24)/b18-12+/t15-/m1/s1
InChIKeyOFZSVYNIWBWBQO-GYZOOYGHSA-N
XLogP4.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-2-cyano-N-(4-methylphenyl)-3-[(2R)-2-phenyl-2H-chromen-3-yl]prop-2-enamide
CID 92962233
(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 23428433
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile
CID 1160502
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(E)-N-(4-fluorophenyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
CID 6126693
(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
CID 6527824
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(2S)-2-methyl-2H-chromene-3-carbaldehyde
CID 907603

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 749229) is (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/C2=Cc3ccccc3O[C@@H]2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is OFZSVYNIWBWBQO-GYZOOYGHSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-14-7-9-19(10-8-14)23-21(24)18(13-22)12-17-11-16-5-3-4-6-20(16)25-15(17)2/h3-12,15H,1-2H3,(H,23,24)/b18-12+/t15-/m1/s1.
What are the key properties of (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 330.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 749229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).