(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide

C19H14N2O5 — CID 108805085

IUPAC(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C19H14N2O5/c1-12-5-7-17-16(9-12)19(23)13(11-26-17)6-8-18(22)20-14-3-2-4-15(10-14)21(24)25/h2-11H,1H3,(H,20,22)/b8-6+
InChIKeyXFWFDZULQIHJGR-SOFGYWHQSA-N
MW350.33 g/mol
LogP3.66
Rot. Bonds4

About (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108805085) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108805085
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C19H14N2O5/c1-12-5-7-17-16(9-12)19(23)13(11-26-17)6-8-18(22)20-14-3-2-4-15(10-14)21(24)25/h2-11H,1H3,(H,20,22)/b8-6+
InChIKeyXFWFDZULQIHJGR-SOFGYWHQSA-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': '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

3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 108805085) is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XFWFDZULQIHJGR-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-12-5-7-17-16(9-12)19(23)13(11-26-17)6-8-18(22)20-14-3-2-4-15(10-14)21(24)25/h2-11H,1H3,(H,20,22)/b8-6+.
What are the key properties of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)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-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108805085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).