4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

C26H23ClN4O7 — CID 135205873

IUPAC4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnco2)cc1=O
InChIInChI=1S/C26H23ClN4O7/c1-36-10-9-21(24(33)29-17-6-3-15(4-7-17)26(34)35)31-13-22(37-2)20(12-23(31)32)19-11-16(27)5-8-18(19)25-30-28-14-38-25/h3-8,11-14,21H,9-10H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyQIURUUZJCMOSSC-UHFFFAOYSA-N
MW538.94 g/mol
LogP4.14
Rot. Bonds10

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

4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135205873) has the molecular formula C26H23ClN4O7 and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
PubChem CID135205873
Molecular FormulaC26H23ClN4O7
Molecular Weight538.94 g/mol
Exact Mass538.13
IUPAC Name4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnco2)cc1=O
InChIInChI=1S/C26H23ClN4O7/c1-36-10-9-21(24(33)29-17-6-3-15(4-7-17)26(34)35)31-13-22(37-2)20(12-23(31)32)19-11-16(27)5-8-18(19)25-30-28-14-38-25/h3-8,11-14,21H,9-10H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyQIURUUZJCMOSSC-UHFFFAOYSA-N
XLogP4.14
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135205873) is 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnco2)cc1=O.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The InChIKey is QIURUUZJCMOSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O7/c1-36-10-9-21(24(33)29-17-6-3-15(4-7-17)26(34)35)31-13-22(37-2)20(12-23(31)32)19-11-16(27)5-8-18(19)25-30-28-14-38-25/h3-8,11-14,21H,9-10H2,1-2H3,(H,29,33)(H,34,35).
What are the key properties of 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 538.94 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135205873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).