N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide

C14H13NO4 — CID 23331986

IUPACN-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(O)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C14H13NO4/c1-4-12(17)15-10-5-9(16)6-11-13(10)7(2)8(3)14(18)19-11/h4-6,16H,1H2,2-3H3,(H,15,17)
InChIKeyUWCBIYSYQMDEFX-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.24
Rot. Bonds2

About N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide

N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide (PubChem CID 23331986) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide
PubChem CID23331986
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC NameN-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(O)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C14H13NO4/c1-4-12(17)15-10-5-9(16)6-11-13(10)7(2)8(3)14(18)19-11/h4-6,16H,1H2,2-3H3,(H,15,17)
InChIKeyUWCBIYSYQMDEFX-UHFFFAOYSA-N
XLogP2.24
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxochromen-3-yl)prop-2-enamide
CID 91937746
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
N-(2-chlorophenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236971
N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 43425771
N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6221952
7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide
CID 166405163
N-(3-chloro-2-methylphenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237529
N-(4-hydroxy-2-oxochromen-3-yl)prop-2-enamide
CID 91937747
CID 177364720
CID 177364720
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide
CID 6221816
N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide
CID 82506736
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759

Frequently Asked Questions

What is the IUPAC name of N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide?
The IUPAC name of N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide (CID 23331986) is N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide.
What is the SMILES notation for N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide?
The canonical SMILES for N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide is C=CC(=O)Nc1cc(O)cc2oc(=O)c(C)c(C)c12.
What is the InChIKey of N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide?
The InChIKey is UWCBIYSYQMDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-4-12(17)15-10-5-9(16)6-11-13(10)7(2)8(3)14(18)19-11/h4-6,16H,1H2,2-3H3,(H,15,17).
What are the key properties of N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide?
N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide has a molecular weight of 259.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide is sourced from PubChem (CID 23331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).