3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide

C21H19NO5 — CID 175853041

IUPAC3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
SMILESCNC(=O)C(=COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C21H19NO5/c1-13-6-4-5-7-15(13)17-11-20(23)27-18-10-14(8-9-16(17)18)26-19(12-25-3)21(24)22-2/h4-12H,1-3H3,(H,22,24)
InChIKeyZDPMDCKSXVOPCW-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.38
Rot. Bonds5

About 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide

3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide (PubChem CID 175853041) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
PubChem CID175853041
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
SMILESCNC(=O)C(=COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C21H19NO5/c1-13-6-4-5-7-15(13)17-11-20(23)27-18-10-14(8-9-16(17)18)26-19(12-25-3)21(24)22-2/h4-12H,1-3H3,(H,22,24)
InChIKeyZDPMDCKSXVOPCW-UHFFFAOYSA-N
XLogP3.38
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497978
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxy-N-pyridin-2-ylpropanamide
CID 138490882
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one;formamide
CID 167499260
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one
CID 172878954

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide?
The IUPAC name of 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide (CID 175853041) is 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide.
What is the SMILES notation for 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide?
The canonical SMILES for 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide is CNC(=O)C(=COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide?
The InChIKey is ZDPMDCKSXVOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13-6-4-5-7-15(13)17-11-20(23)27-18-10-14(8-9-16(17)18)26-19(12-25-3)21(24)22-2/h4-12H,1-3H3,(H,22,24).
What are the key properties of 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide?
3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide is sourced from PubChem (CID 175853041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).