methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate

C25H22N2O4 — CID 140565579

IUPACmethyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc3ccccc3n2)c(-c2ccncc2)c1O
InChIInChI=1S/C25H22N2O4/c1-30-23(28)11-8-19-7-10-22(24(25(19)29)18-12-14-26-15-13-18)31-16-20-9-6-17-4-2-3-5-21(17)27-20/h2-7,9-10,12-15,29H,8,11,16H2,1H3
InChIKeyRNJYKJVDZXAWFP-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.69
Rot. Bonds7

About methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate

methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate (PubChem CID 140565579) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate
PubChem CID140565579
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namemethyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc3ccccc3n2)c(-c2ccncc2)c1O
InChIInChI=1S/C25H22N2O4/c1-30-23(28)11-8-19-7-10-22(24(25(19)29)18-12-14-26-15-13-18)31-16-20-9-6-17-4-2-3-5-21(17)27-20/h2-7,9-10,12-15,29H,8,11,16H2,1H3
InChIKeyRNJYKJVDZXAWFP-UHFFFAOYSA-N
XLogP4.69
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate (CID 140565579) is methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCc2ccc3ccccc3n2)c(-c2ccncc2)c1O.
What is the InChIKey of methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate?
The InChIKey is RNJYKJVDZXAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-23(28)11-8-19-7-10-22(24(25(19)29)18-12-14-26-15-13-18)31-16-20-9-6-17-4-2-3-5-21(17)27-20/h2-7,9-10,12-15,29H,8,11,16H2,1H3.
What are the key properties of methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate?
methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 414.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-hydroxy-3-pyridin-4-yl-4-(quinolin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 140565579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).