4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

C26H22ClN3O6 — CID 135205676

IUPAC4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIInChI=1S/C26H22ClN3O6/c1-3-21(25(32)29-17-7-4-15(5-8-17)26(33)34)30-13-23(35-2)20(11-24(30)31)19-10-16(27)6-9-18(19)22-12-28-14-36-22/h4-14,21H,3H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyIXCUXZHAJIAIIU-UHFFFAOYSA-N
MW507.93 g/mol
LogP5.12
Rot. Bonds8

About 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (PubChem CID 135205676) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
PubChem CID135205676
Molecular FormulaC26H22ClN3O6
Molecular Weight507.93 g/mol
Exact Mass507.12
IUPAC Name4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIInChI=1S/C26H22ClN3O6/c1-3-21(25(32)29-17-7-4-15(5-8-17)26(33)34)30-13-23(35-2)20(11-24(30)31)19-10-16(27)6-9-18(19)22-12-28-14-36-22/h4-14,21H,3H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyIXCUXZHAJIAIIU-UHFFFAOYSA-N
XLogP5.12
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (CID 135205676) is 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is CCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The InChIKey is IXCUXZHAJIAIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-3-21(25(32)29-17-7-4-15(5-8-17)26(33)34)30-13-23(35-2)20(11-24(30)31)19-10-16(27)6-9-18(19)22-12-28-14-36-22/h4-14,21H,3H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid has a molecular weight of 507.93 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is sourced from PubChem (CID 135205676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).