2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C28H24N2O5 — CID 4968573

IUPAC2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1CC(=Cc2ccc(-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)
InChIKeyNECBXKJOZXNSBX-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.36
Rot. Bonds5

About 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 4968573) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID4968573
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1CC(=Cc2ccc(-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)
InChIKeyNECBXKJOZXNSBX-UHFFFAOYSA-N
XLogP5.36
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 4968573) is 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1CC(=Cc2ccc(-c3ccccc3C(=O)OC)o2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is NECBXKJOZXNSBX-UHFFFAOYSA-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).
What are the key properties of 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 4968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).