6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

C28H23N3O4 — CID 174944416

IUPAC6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESC=CC(=O)C(N)c1ccc(-c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C28H23N3O4/c1-2-25(32)26(29)19-10-8-18(9-11-19)24-17-16-23(27(30)33)28(31-24)35-22-14-12-21(13-15-22)34-20-6-4-3-5-7-20/h2-17,26H,1,29H2,(H2,30,33)
InChIKeyOQUNNWNYFCJXIN-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.19
Rot. Bonds9

About 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (PubChem CID 174944416) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
PubChem CID174944416
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESC=CC(=O)C(N)c1ccc(-c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C28H23N3O4/c1-2-25(32)26(29)19-10-8-18(9-11-19)24-17-16-23(27(30)33)28(31-24)35-22-14-12-21(13-15-22)34-20-6-4-3-5-7-20/h2-17,26H,1,29H2,(H2,30,33)
InChIKeyOQUNNWNYFCJXIN-UHFFFAOYSA-N
XLogP5.19
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (CID 174944416) is 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is C=CC(=O)C(N)c1ccc(-c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The InChIKey is OQUNNWNYFCJXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-2-25(32)26(29)19-10-8-18(9-11-19)24-17-16-23(27(30)33)28(31-24)35-22-14-12-21(13-15-22)34-20-6-4-3-5-7-20/h2-17,26H,1,29H2,(H2,30,33).
What are the key properties of 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 174944416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).