(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C23H22N2O2 — CID 8864646

IUPAC(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCCc1ccc(/C=C2\C[NH+](C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1
InChIInChI=1S/C23H22N2O2/c1-3-15-8-10-16(11-9-15)12-17-13-25(2)14-19-21(23(26)27)18-6-4-5-7-20(18)24-22(17)19/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b17-12+
InChIKeyBQEOFTZQVOAPMC-SFQUDFHCSA-N
MW358.44 g/mol
LogP1.73
Rot. Bonds3

About (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 8864646) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID8864646
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCCc1ccc(/C=C2\C[NH+](C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1
InChIInChI=1S/C23H22N2O2/c1-3-15-8-10-16(11-9-15)12-17-13-25(2)14-19-21(23(26)27)18-6-4-5-7-20(18)24-22(17)19/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b17-12+
InChIKeyBQEOFTZQVOAPMC-SFQUDFHCSA-N
XLogP1.73
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(4E)-2-ethyl-4-(quinoxalin-2-ylmethylidene)-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 9030839
(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 41093768
(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946324
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 39885599
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 4079000
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 25379206

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 8864646) is (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is CCc1ccc(/C=C2\C[NH+](C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is BQEOFTZQVOAPMC-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-3-15-8-10-16(11-9-15)12-17-13-25(2)14-19-21(23(26)27)18-6-4-5-7-20(18)24-22(17)19/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b17-12+.
What are the key properties of (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 8864646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).