2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol

C28H23N3O4 — CID 139090702

IUPAC2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol
SMILESCC#Cc1cc(OC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OC)cc(C#CC)n3)[nH]2)n1.CO
InChIInChI=1S/C27H19N3O3.CH4O/c1-5-7-19-15-26(32-3)17-23(28-19)11-9-21-13-25(31)14-22(30-21)10-12-24-18-27(33-4)16-20(29-24)8-6-2;1-2/h13-18H,1-4H3,(H,30,31);2H,1H3
InChIKeyDFSGSURLFCLKDQ-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.33
Rot. Bonds2

About 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol

2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol (PubChem CID 139090702) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol.

Molecular Properties

Compound Name2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol
PubChem CID139090702
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol
SMILESCC#Cc1cc(OC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OC)cc(C#CC)n3)[nH]2)n1.CO
InChIInChI=1S/C27H19N3O3.CH4O/c1-5-7-19-15-26(32-3)17-23(28-19)11-9-21-13-25(31)14-22(30-21)10-12-24-18-27(33-4)16-20(29-24)8-6-2;1-2/h13-18H,1-4H3,(H,30,31);2H,1H3
InChIKeyDFSGSURLFCLKDQ-UHFFFAOYSA-N
XLogP2.33
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol?
The IUPAC name of 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol (CID 139090702) is 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol.
What is the SMILES notation for 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol?
The canonical SMILES for 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol is CC#Cc1cc(OC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OC)cc(C#CC)n3)[nH]2)n1.CO.
What is the InChIKey of 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol?
The InChIKey is DFSGSURLFCLKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3.CH4O/c1-5-7-19-15-26(32-3)17-23(28-19)11-9-21-13-25(31)14-22(30-21)10-12-24-18-27(33-4)16-20(29-24)8-6-2;1-2/h13-18H,1-4H3,(H,30,31);2H,1H3.
What are the key properties of 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol?
2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol has a molecular weight of 465.51 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol is sourced from PubChem (CID 139090702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).