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

C28H32N2O3 — CID 4966635

IUPAC2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C28H32N2O3/c1-3-5-6-9-16-33-22-14-12-20(13-15-22)17-21-18-30(4-2)19-24-26(28(31)32)23-10-7-8-11-25(23)29-27(21)24/h7-8,10-15,17H,3-6,9,16,18-19H2,1-2H3,(H,31,32)
InChIKeyVGKKMHHOVDFQDO-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.27
Rot. Bonds9

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

2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 4966635) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID4966635
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C28H32N2O3/c1-3-5-6-9-16-33-22-14-12-20(13-15-22)17-21-18-30(4-2)19-24-26(28(31)32)23-10-7-8-11-25(23)29-27(21)24/h7-8,10-15,17H,3-6,9,16,18-19H2,1-2H3,(H,31,32)
InChIKeyVGKKMHHOVDFQDO-UHFFFAOYSA-N
XLogP6.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.27
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 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 4966635) is 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCCCCCOc1ccc(C=C2CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1.
What is the InChIKey of 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is VGKKMHHOVDFQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-5-6-9-16-33-22-14-12-20(13-15-22)17-21-18-30(4-2)19-24-26(28(31)32)23-10-7-8-11-25(23)29-27(21)24/h7-8,10-15,17H,3-6,9,16,18-19H2,1-2H3,(H,31,32).
What are the key properties of 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 4966635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).