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

C28H25NO5 — CID 70194925

IUPAC2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
SMILESCCc1ccc2nc(COc3ccc4c(c3)C(OCC(=O)O)c3ccccc3CO4)ccc2c1
InChIInChI=1S/C28H25NO5/c1-2-18-7-11-25-19(13-18)8-9-21(29-25)16-32-22-10-12-26-24(14-22)28(34-17-27(30)31)23-6-4-3-5-20(23)15-33-26/h3-14,28H,2,15-17H2,1H3,(H,30,31)
InChIKeyRSBWOUONASLYFD-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.46
Rot. Bonds7

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

2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid (PubChem CID 70194925) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
PubChem CID70194925
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
SMILESCCc1ccc2nc(COc3ccc4c(c3)C(OCC(=O)O)c3ccccc3CO4)ccc2c1
InChIInChI=1S/C28H25NO5/c1-2-18-7-11-25-19(13-18)8-9-21(29-25)16-32-22-10-12-26-24(14-22)28(34-17-27(30)31)23-6-4-3-5-20(23)15-33-26/h3-14,28H,2,15-17H2,1H3,(H,30,31)
InChIKeyRSBWOUONASLYFD-UHFFFAOYSA-N
XLogP5.46
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[2-(6-ethylquinolin-2-yl)-1-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
CID 67703692
4-[2-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepin-8-yl]butan-2-one
CID 23359136
4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 18647551
5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
CID 19600732
3-propan-2-yl-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422709
methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
CID 67591695
(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 129362706
3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 19600796
3-propan-2-yloxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422695
9-[(7-chloro-6-fluoroquinolin-2-yl)methoxy]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
CID 11743007
(3R,4S)-3-(pyridin-4-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 67612915
(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 57036302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid (CID 70194925) is 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid is CCc1ccc2nc(COc3ccc4c(c3)C(OCC(=O)O)c3ccccc3CO4)ccc2c1.
What is the InChIKey of 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
The InChIKey is RSBWOUONASLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-2-18-7-11-25-19(13-18)8-9-21(29-25)16-32-22-10-12-26-24(14-22)28(34-17-27(30)31)23-6-4-3-5-20(23)15-33-26/h3-14,28H,2,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid?
2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.46, 7 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)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid is sourced from PubChem (CID 70194925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).