ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

C22H23NO6 — CID 95793135

IUPACethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C22H23NO6/c1-4-29-19(24)12-15(13-9-10-17(27-2)18(11-13)28-3)20-21(25)14-7-5-6-8-16(14)23-22(20)26/h5-11,15H,4,12H2,1-3H3,(H2,23,25,26)/t15-/m0/s1
InChIKeyGCXMHRGTRIZFOX-HNNXBMFYSA-N
MW397.43 g/mol
LogP3.34
Rot. Bonds7

About ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 95793135) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
PubChem CID95793135
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C22H23NO6/c1-4-29-19(24)12-15(13-9-10-17(27-2)18(11-13)28-3)20-21(25)14-7-5-6-8-16(14)23-22(20)26/h5-11,15H,4,12H2,1-3H3,(H2,23,25,26)/t15-/m0/s1
InChIKeyGCXMHRGTRIZFOX-HNNXBMFYSA-N
XLogP3.34
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 95793020
ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-propan-2-yloxyphenyl)propanoate
CID 95792847
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 71692099
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 102564931
ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350342
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124880023
ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 3429869
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879262
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-phenylethoxy)phenyl]propanoate
CID 53370289

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate?
The IUPAC name of ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate (CID 95793135) is ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)c2ccccc2[nH]c1=O.
What is the InChIKey of ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate?
The InChIKey is GCXMHRGTRIZFOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-29-19(24)12-15(13-9-10-17(27-2)18(11-13)28-3)20-21(25)14-7-5-6-8-16(14)23-22(20)26/h5-11,15H,4,12H2,1-3H3,(H2,23,25,26)/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate?
ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 397.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 95793135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).