(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide

C19H14N2O5 — CID 71694547

IUPAC(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc3cccc([N+](=O)[O-])c3oc2=O)cc1
InChIInChI=1S/C19H14N2O5/c1-12-5-7-13(8-6-12)9-10-17(22)20-15-11-14-3-2-4-16(21(24)25)18(14)26-19(15)23/h2-11H,1H3,(H,20,22)/b10-9+
InChIKeyBRROIQHSUYMJHN-MDZDMXLPSA-N
MW350.33 g/mol
LogP3.66
Rot. Bonds4

About (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide

(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide (PubChem CID 71694547) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide
PubChem CID71694547
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc3cccc([N+](=O)[O-])c3oc2=O)cc1
InChIInChI=1S/C19H14N2O5/c1-12-5-7-13(8-6-12)9-10-17(22)20-15-11-14-3-2-4-16(21(24)25)18(14)26-19(15)23/h2-11H,1H3,(H,20,22)/b10-9+
InChIKeyBRROIQHSUYMJHN-MDZDMXLPSA-N
XLogP3.66
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
CID 6014120
(E)-3-(4-methylphenyl)-N-(2-oxochromen-3-yl)prop-2-enamide
CID 6057611
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496423
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 25348431
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide (CID 71694547) is (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2cc3cccc([N+](=O)[O-])c3oc2=O)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide?
The InChIKey is BRROIQHSUYMJHN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-12-5-7-13(8-6-12)9-10-17(22)20-15-11-14-3-2-4-16(21(24)25)18(14)26-19(15)23/h2-11H,1H3,(H,20,22)/b10-9+.
What are the key properties of (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide?
(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide has a molecular weight of 350.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 71694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).