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

C25H23N3O3 — CID 56521700

IUPAC(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2ccc(OC(C)C#N)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H23N3O3/c1-3-28-14-18(12-17-8-10-19(11-9-17)31-16(2)13-26)24-21(15-28)23(25(29)30)20-6-4-5-7-22(20)27-24/h4-12,16H,3,14-15H2,1-2H3,(H,29,30)/b18-12-
InChIKeyDRNOMHJIPURZPE-PDGQHHTCSA-N
MW413.48 g/mol
LogP4.60
Rot. Bonds5

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

(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 56521700) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID56521700
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2ccc(OC(C)C#N)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H23N3O3/c1-3-28-14-18(12-17-8-10-19(11-9-17)31-16(2)13-26)24-21(15-28)23(25(29)30)20-6-4-5-7-22(20)27-24/h4-12,16H,3,14-15H2,1-2H3,(H,29,30)/b18-12-
InChIKeyDRNOMHJIPURZPE-PDGQHHTCSA-N
XLogP4.60
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776
4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 78585406
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 4966635
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6213107
2-ethyl-4-[(1-propan-2-ylpyrazol-4-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 154741045
2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 5135933
(4Z)-2-ethyl-4-[(3-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92931335
(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 60603794
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 56521700) is (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1C/C(=C/c2ccc(OC(C)C#N)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is DRNOMHJIPURZPE-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-28-14-18(12-17-8-10-19(11-9-17)31-16(2)13-26)24-21(15-28)23(25(29)30)20-6-4-5-7-22(20)27-24/h4-12,16H,3,14-15H2,1-2H3,(H,29,30)/b18-12-.
What are the key properties of (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 56521700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).