4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine

C30H30N2O3 — CID 143272039

IUPAC4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine
SMILESCCOc1cccc(C(=O)CCC=O)c1.CNc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H16N2.C12H14O3/c1-19-18-13-16(14-8-4-2-5-9-14)12-17(20-18)15-10-6-3-7-11-15;1-2-15-11-6-3-5-10(9-11)12(14)7-4-8-13/h2-13H,1H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3
InChIKeyDDFXSPZVRVCRFH-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.70
Rot. Bonds9

About 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine

4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine (PubChem CID 143272039) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine
PubChem CID143272039
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine
SMILESCCOc1cccc(C(=O)CCC=O)c1.CNc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H16N2.C12H14O3/c1-19-18-13-16(14-8-4-2-5-9-14)12-17(20-18)15-10-6-3-7-11-15;1-2-15-11-6-3-5-10(9-11)12(14)7-4-8-13/h2-13H,1H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3
InChIKeyDDFXSPZVRVCRFH-UHFFFAOYSA-N
XLogP6.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine?
The IUPAC name of 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine (CID 143272039) is 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine.
What is the SMILES notation for 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine?
The canonical SMILES for 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine is CCOc1cccc(C(=O)CCC=O)c1.CNc1cc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine?
The InChIKey is DDFXSPZVRVCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2.C12H14O3/c1-19-18-13-16(14-8-4-2-5-9-14)12-17(20-18)15-10-6-3-7-11-15;1-2-15-11-6-3-5-10(9-11)12(14)7-4-8-13/h2-13H,1H3,(H,19,20);3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine?
4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine has a molecular weight of 466.58 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-4-oxobutanal;N-methyl-4,6-diphenylpyridin-2-amine is sourced from PubChem (CID 143272039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).