2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid

C28H25NO5 — CID 67703692

IUPAC2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
SMILESCCc1ccc2nc(-c3ccc4c(c3OC)C(OCC(=O)O)c3ccccc3CO4)ccc2c1
InChIInChI=1S/C28H25NO5/c1-3-17-8-11-22-18(14-17)9-12-23(29-22)21-10-13-24-26(27(21)32-2)28(34-16-25(30)31)20-7-5-4-6-19(20)15-33-24/h4-14,28H,3,15-16H2,1-2H3,(H,30,31)
InChIKeyFJKVFMONCFDXEZ-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.56
Rot. Bonds6

About 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid

2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid (PubChem CID 67703692) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
PubChem CID67703692
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
SMILESCCc1ccc2nc(-c3ccc4c(c3OC)C(OCC(=O)O)c3ccccc3CO4)ccc2c1
InChIInChI=1S/C28H25NO5/c1-3-17-8-11-22-18(14-17)9-12-23(29-22)21-10-13-24-26(27(21)32-2)28(34-16-25(30)31)20-7-5-4-6-19(20)15-33-24/h4-14,28H,3,15-16H2,1-2H3,(H,30,31)
InChIKeyFJKVFMONCFDXEZ-UHFFFAOYSA-N
XLogP5.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid (CID 67703692) is 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid is CCc1ccc2nc(-c3ccc4c(c3OC)C(OCC(=O)O)c3ccccc3CO4)ccc2c1.
What is the InChIKey of 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The InChIKey is FJKVFMONCFDXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-3-17-8-11-22-18(14-17)9-12-23(29-22)21-10-13-24-26(27(21)32-2)28(34-16-25(30)31)20-7-5-4-6-19(20)15-33-24/h4-14,28H,3,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid is sourced from PubChem (CID 67703692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).