(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C27H28N2O4 — CID 45473094

IUPAC(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCOc1cc2c(cc1/C=C1\CN(CC)Cc3c1nc1ccccc1c3C(=O)O)OC(C)C2
InChIInChI=1S/C27H28N2O4/c1-4-29-14-19(11-18-13-24-17(10-16(3)33-24)12-23(18)32-5-2)26-21(15-29)25(27(30)31)20-8-6-7-9-22(20)28-26/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,31)/b19-11+
InChIKeyOBFLEJMBDHFYED-YBFXNURJSA-N
MW444.53 g/mol
LogP5.03
Rot. Bonds5

About (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 45473094) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID45473094
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCOc1cc2c(cc1/C=C1\CN(CC)Cc3c1nc1ccccc1c3C(=O)O)OC(C)C2
InChIInChI=1S/C27H28N2O4/c1-4-29-14-19(11-18-13-24-17(10-16(3)33-24)12-23(18)32-5-2)26-21(15-29)25(27(30)31)20-8-6-7-9-22(20)28-26/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,31)/b19-11+
InChIKeyOBFLEJMBDHFYED-YBFXNURJSA-N
XLogP5.03
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 45473094) is (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCOc1cc2c(cc1/C=C1\CN(CC)Cc3c1nc1ccccc1c3C(=O)O)OC(C)C2.
What is the InChIKey of (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is OBFLEJMBDHFYED-YBFXNURJSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-29-14-19(11-18-13-24-17(10-16(3)33-24)12-23(18)32-5-2)26-21(15-29)25(27(30)31)20-8-6-7-9-22(20)28-26/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,31)/b19-11+.
What are the key properties of (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 45473094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).