2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride

C20H22Cl2N2O6 — CID 135205913

IUPAC2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C2=NOCC2)cc1=O.Cl
InChIInChI=1S/C20H21ClN2O6.ClH/c1-27-7-6-17(20(25)26)23-11-18(28-2)15(10-19(23)24)14-9-12(21)3-4-13(14)16-5-8-29-22-16;/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26);1H
InChIKeySGGKXFDMOSZMFA-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.39
Rot. Bonds8

About 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride

2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride (PubChem CID 135205913) has the molecular formula C20H22Cl2N2O6 and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
PubChem CID135205913
Molecular FormulaC20H22Cl2N2O6
Molecular Weight457.31 g/mol
Exact Mass456.09
IUPAC Name2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C2=NOCC2)cc1=O.Cl
InChIInChI=1S/C20H21ClN2O6.ClH/c1-27-7-6-17(20(25)26)23-11-18(28-2)15(10-19(23)24)14-9-12(21)3-4-13(14)16-5-8-29-22-16;/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26);1H
InChIKeySGGKXFDMOSZMFA-UHFFFAOYSA-N
XLogP3.39
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride?
The IUPAC name of 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride (CID 135205913) is 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride is COCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C2=NOCC2)cc1=O.Cl.
What is the InChIKey of 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride?
The InChIKey is SGGKXFDMOSZMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6.ClH/c1-27-7-6-17(20(25)26)23-11-18(28-2)15(10-19(23)24)14-9-12(21)3-4-13(14)16-5-8-29-22-16;/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride?
2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride has a molecular weight of 457.31 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride is sourced from PubChem (CID 135205913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).