(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide

C21H21NO3 — CID 108765411

IUPAC(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc1
InChIInChI=1S/C21H21NO3/c1-14-4-6-15(7-5-14)8-11-20(24)22-16-9-10-19-17(12-16)18(23)13-21(2,3)25-19/h4-12H,13H2,1-3H3,(H,22,24)/b11-8+
InChIKeyGMXQHYGPOQILGU-DHZHZOJOSA-N
MW335.40 g/mol
LogP4.39
Rot. Bonds3

About (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 108765411) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID108765411
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc1
InChIInChI=1S/C21H21NO3/c1-14-4-6-15(7-5-14)8-11-20(24)22-16-9-10-19-17(12-16)18(23)13-21(2,3)25-19/h4-12H,13H2,1-3H3,(H,22,24)/b11-8+
InChIKeyGMXQHYGPOQILGU-DHZHZOJOSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enamide
CID 108765423
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
2-(2-tert-butyl-4-methylphenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)acetamide
CID 108765439
5-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-methoxybenzamide
CID 108765396
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742967
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 54777118
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
(E)-N-(3-amino-4-chlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 28867808
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide
CID 108742978

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide (CID 108765411) is (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)cc1.
What is the InChIKey of (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GMXQHYGPOQILGU-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-4-6-15(7-5-14)8-11-20(24)22-16-9-10-19-17(12-16)18(23)13-21(2,3)25-19/h4-12H,13H2,1-3H3,(H,22,24)/b11-8+.
What are the key properties of (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 335.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).