4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one

C26H22N2O3 — CID 24801440

IUPAC4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one
SMILESCc1cc(C)cc(OCC#CCOc2cc(=O)n(-c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C26H22N2O3/c1-19-15-20(2)17-22(16-19)30-13-6-7-14-31-24-18-25(29)28(21-9-4-3-5-10-21)26-23(24)11-8-12-27-26/h3-5,8-12,15-18H,13-14H2,1-2H3
InChIKeyYVFDTCWZSFVUQY-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.46
Rot. Bonds5

About 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one

4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one (PubChem CID 24801440) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one
PubChem CID24801440
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one
SMILESCc1cc(C)cc(OCC#CCOc2cc(=O)n(-c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C26H22N2O3/c1-19-15-20(2)17-22(16-19)30-13-6-7-14-31-24-18-25(29)28(21-9-4-3-5-10-21)26-23(24)11-8-12-27-26/h3-5,8-12,15-18H,13-14H2,1-2H3
InChIKeyYVFDTCWZSFVUQY-UHFFFAOYSA-N
XLogP4.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one?
The IUPAC name of 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one (CID 24801440) is 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one?
The canonical SMILES for 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one is Cc1cc(C)cc(OCC#CCOc2cc(=O)n(-c3ccccc3)c3ncccc23)c1.
What is the InChIKey of 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one?
The InChIKey is YVFDTCWZSFVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-19-15-20(2)17-22(16-19)30-13-6-7-14-31-24-18-25(29)28(21-9-4-3-5-10-21)26-23(24)11-8-12-27-26/h3-5,8-12,15-18H,13-14H2,1-2H3.
What are the key properties of 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one?
4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one has a molecular weight of 410.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 24801440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).