N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide

C25H24N2O5 — CID 146575502

IUPACN-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3c2OCCO3)c1
InChIInChI=1S/C25H24N2O5/c1-5-21(28)26-17-9-10-20(32-22-15(2)7-6-8-16(22)3)18(13-17)19-14-27(4)25(29)24-23(19)30-11-12-31-24/h5-10,13-14H,1,11-12H2,2-4H3,(H,26,28)
InChIKeyVZDSWKRQPUECIW-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.36
Rot. Bonds5

About N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide

N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide (PubChem CID 146575502) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
PubChem CID146575502
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC NameN-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3c2OCCO3)c1
InChIInChI=1S/C25H24N2O5/c1-5-21(28)26-17-9-10-20(32-22-15(2)7-6-8-16(22)3)18(13-17)19-14-27(4)25(29)24-23(19)30-11-12-31-24/h5-10,13-14H,1,11-12H2,2-4H3,(H,26,28)
InChIKeyVZDSWKRQPUECIW-UHFFFAOYSA-N
XLogP4.36
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2,2,6-trimethyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146575697
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146525026
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(2,6-dimethylphenoxy)-3-(7-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide;N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-7-(2-methylprop-2-enyl)-1-oxoisoquinolin-4-yl]phenyl]prop-2-enamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]ethenesulfonamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide;N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide
CID 163892059
N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
CID 146576652

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide (CID 146575502) is N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3c2OCCO3)c1.
What is the InChIKey of N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide?
The InChIKey is VZDSWKRQPUECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-5-21(28)26-17-9-10-20(32-22-15(2)7-6-8-16(22)3)18(13-17)19-14-27(4)25(29)24-23(19)30-11-12-31-24/h5-10,13-14H,1,11-12H2,2-4H3,(H,26,28).
What are the key properties of N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide?
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide has a molecular weight of 432.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146575502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).