4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C26H28N2O3 — CID 78585406

IUPAC4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-3-5-14-31-20-12-10-18(11-13-20)15-19-16-28(4-2)17-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,29,30)
InChIKeyMAHFGZUTNAFAJU-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.49
Rot. Bonds7

About 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 78585406) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID78585406
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-3-5-14-31-20-12-10-18(11-13-20)15-19-16-28(4-2)17-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,29,30)
InChIKeyMAHFGZUTNAFAJU-UHFFFAOYSA-N
XLogP5.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 78585406) is 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is MAHFGZUTNAFAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-3-5-14-31-20-12-10-18(11-13-20)15-19-16-28(4-2)17-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 78585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).