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

C20H16N2O6 — CID 108805071

IUPAC(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2coc3ccc(C)cc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-12-3-7-18-15(9-12)20(24)13(11-28-18)4-8-19(23)21-16-6-5-14(27-2)10-17(16)22(25)26/h3-11H,1-2H3,(H,21,23)/b8-4+
InChIKeyNABUGRAIXJNRME-XBXARRHUSA-N
MW380.36 g/mol
LogP3.67
Rot. Bonds5

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

(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805071) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805071
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2coc3ccc(C)cc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-12-3-7-18-15(9-12)20(24)13(11-28-18)4-8-19(23)21-16-6-5-14(27-2)10-17(16)22(25)26/h3-11H,1-2H3,(H,21,23)/b8-4+
InChIKeyNABUGRAIXJNRME-XBXARRHUSA-N
XLogP3.67
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 6147507
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108805071) is (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2coc3ccc(C)cc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is NABUGRAIXJNRME-XBXARRHUSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-12-3-7-18-15(9-12)20(24)13(11-28-18)4-8-19(23)21-16-6-5-14(27-2)10-17(16)22(25)26/h3-11H,1-2H3,(H,21,23)/b8-4+.
What are the key properties of (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 380.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).