(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C28H24N2O5 — CID 39885599

IUPAC(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC[NH+]1C/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C28H24N2O5/c1-3-30-15-17(26-22(16-30)25(27(31)32)21-10-6-7-11-23(21)29-26)14-18-12-13-24(35-18)19-8-4-5-9-20(19)28(33)34-2/h4-14H,3,15-16H2,1-2H3,(H,31,32)/b17-14+
InChIKeyNECBXKJOZXNSBX-SAPNQHFASA-N
MW468.51 g/mol
LogP2.60
Rot. Bonds5

About (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 39885599) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID39885599
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC[NH+]1C/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C28H24N2O5/c1-3-30-15-17(26-22(16-30)25(27(31)32)21-10-6-7-11-23(21)29-26)14-18-12-13-24(35-18)19-8-4-5-9-20(19)28(33)34-2/h4-14H,3,15-16H2,1-2H3,(H,31,32)/b17-14+
InChIKeyNECBXKJOZXNSBX-SAPNQHFASA-N
XLogP2.60
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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Related Compounds

2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 4968573
(4E)-2-ethyl-4-(quinoxalin-2-ylmethylidene)-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 9030839
(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 40742273
(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864646
(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-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 25379206
(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (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) is (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is CC[NH+]1C/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is NECBXKJOZXNSBX-SAPNQHFASA-N. The full InChI is InChI=1S/C28H24N2O5/c1-3-30-15-17(26-22(16-30)25(27(31)32)21-10-6-7-11-23(21)29-26)14-18-12-13-24(35-18)19-8-4-5-9-20(19)28(33)34-2/h4-14H,3,15-16H2,1-2H3,(H,31,32)/b17-14+.
What are the key properties of (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 39885599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).