ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

C23H23NO7 — CID 95793020

IUPACethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C23H23NO7/c1-3-29-19(25)12-15(13-10-17(28-2)22-18(11-13)30-8-9-31-22)20-21(26)14-6-4-5-7-16(14)24-23(20)27/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26,27)/t15-/m1/s1
InChIKeyLNNUGZZSZRCTOX-OAHLLOKOSA-N
MW425.44 g/mol
LogP3.10
Rot. Bonds6

About ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate (PubChem CID 95793020) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
PubChem CID95793020
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C23H23NO7/c1-3-29-19(25)12-15(13-10-17(28-2)22-18(11-13)30-8-9-31-22)20-21(26)14-6-4-5-7-16(14)24-23(20)27/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26,27)/t15-/m1/s1
InChIKeyLNNUGZZSZRCTOX-OAHLLOKOSA-N
XLogP3.10
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The IUPAC name of 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) is ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is CCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c2ccccc2[nH]c1=O.
What is the InChIKey of ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The InChIKey is LNNUGZZSZRCTOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23NO7/c1-3-29-19(25)12-15(13-10-17(28-2)22-18(11-13)30-8-9-31-22)20-21(26)14-6-4-5-7-16(14)24-23(20)27/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26,27)/t15-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is sourced from PubChem (CID 95793020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).