2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid

C23H17NO4 — CID 169333799

IUPAC2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
SMILESCc1cc(C)c2nc(-c3ccc(-c4ccc(C=O)o4)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H17NO4/c1-13-9-14(2)22-18(10-13)19(23(26)27)11-20(24-22)15-3-5-16(6-4-15)21-8-7-17(12-25)28-21/h3-12H,1-2H3,(H,26,27)
InChIKeyZNOXRNYLHGPTQZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.29
Rot. Bonds4

About 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid

2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid (PubChem CID 169333799) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
PubChem CID169333799
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
SMILESCc1cc(C)c2nc(-c3ccc(-c4ccc(C=O)o4)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H17NO4/c1-13-9-14(2)22-18(10-13)19(23(26)27)11-20(24-22)15-3-5-16(6-4-15)21-8-7-17(12-25)28-21/h3-12H,1-2H3,(H,26,27)
InChIKeyZNOXRNYLHGPTQZ-UHFFFAOYSA-N
XLogP5.29
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid (CID 169333799) is 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid is Cc1cc(C)c2nc(-c3ccc(-c4ccc(C=O)o4)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The InChIKey is ZNOXRNYLHGPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-13-9-14(2)22-18(10-13)19(23(26)27)11-20(24-22)15-3-5-16(6-4-15)21-8-7-17(12-25)28-21/h3-12H,1-2H3,(H,26,27).
What are the key properties of 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 169333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).