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

C25H26N2O3 — CID 8866776

IUPAC(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCOc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C25H26N2O3/c1-3-13-30-19-11-9-17(10-12-19)14-18-15-27(4-2)16-21-23(25(28)29)20-7-5-6-8-22(20)26-24(18)21/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,28,29)/b18-14+
InChIKeyGXMVXTQWFOXRLU-NBVRZTHBSA-N
MW402.49 g/mol
LogP5.10
Rot. Bonds6

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

(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 8866776) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID8866776
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCOc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C25H26N2O3/c1-3-13-30-19-11-9-17(10-12-19)14-18-15-27(4-2)16-21-23(25(28)29)20-7-5-6-8-22(20)26-24(18)21/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,28,29)/b18-14+
InChIKeyGXMVXTQWFOXRLU-NBVRZTHBSA-N
XLogP5.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 8866776) is (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCCOc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1.
What is the InChIKey of (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is GXMVXTQWFOXRLU-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-3-13-30-19-11-9-17(10-12-19)14-18-15-27(4-2)16-21-23(25(28)29)20-7-5-6-8-22(20)26-24(18)21/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,28,29)/b18-14+.
What are the key properties of (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 8866776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).