2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C28H24N2O3 — CID 5135933

IUPAC2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCOc1ccc(C=C2CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C28H24N2O3/c1-33-22-13-11-19(12-14-22)15-21-17-30(16-20-7-3-2-4-8-20)18-24-26(28(31)32)23-9-5-6-10-25(23)29-27(21)24/h2-15H,16-18H2,1H3,(H,31,32)
InChIKeyRJGLUKJDMCEBLR-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.50
Rot. Bonds5

About 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 5135933) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID5135933
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCOc1ccc(C=C2CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIInChI=1S/C28H24N2O3/c1-33-22-13-11-19(12-14-22)15-21-17-30(16-20-7-3-2-4-8-20)18-24-26(28(31)32)23-9-5-6-10-25(23)29-27(21)24/h2-15H,16-18H2,1H3,(H,31,32)
InChIKeyRJGLUKJDMCEBLR-UHFFFAOYSA-N
XLogP5.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6154754
(4E)-2-benzyl-4-[(2-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7948059
(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
2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3305251
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
(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 56521700
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 5135933) is 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is COc1ccc(C=C2CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)cc1.
What is the InChIKey of 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is RJGLUKJDMCEBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-33-22-13-11-19(12-14-22)15-21-17-30(16-20-7-3-2-4-8-20)18-24-26(28(31)32)23-9-5-6-10-25(23)29-27(21)24/h2-15H,16-18H2,1H3,(H,31,32).
What are the key properties of 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 5135933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).