4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid

C28H25Cl2N3O6 — CID 160679709

IUPAC4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
SMILESCOCCC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O
InChIInChI=1S/C28H25Cl2N3O6/c1-38-10-9-23(24(34)11-17-3-5-18(6-4-17)28(36)37)33-14-25(39-2)21(13-27(33)35)20-12-19(29)7-8-22(20)32-15-26(30)31-16-32/h3-8,12-16,23H,9-11H2,1-2H3,(H,36,37)
InChIKeyRNZBVKOVDYQUOU-UHFFFAOYSA-N
MW570.43 g/mol
LogP5.10
Rot. Bonds11

About 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid

4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid (PubChem CID 160679709) has the molecular formula C28H25Cl2N3O6 and a molecular weight of 570.43 g/mol. Its IUPAC name is 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
PubChem CID160679709
Molecular FormulaC28H25Cl2N3O6
Molecular Weight570.43 g/mol
Exact Mass569.11
IUPAC Name4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
SMILESCOCCC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O
InChIInChI=1S/C28H25Cl2N3O6/c1-38-10-9-23(24(34)11-17-3-5-18(6-4-17)28(36)37)33-14-25(39-2)21(13-27(33)35)20-12-19(29)7-8-22(20)32-15-26(30)31-16-32/h3-8,12-16,23H,9-11H2,1-2H3,(H,36,37)
InChIKeyRNZBVKOVDYQUOU-UHFFFAOYSA-N
XLogP5.10
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid?
The IUPAC name of 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid (CID 160679709) is 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid is COCCC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O.
What is the InChIKey of 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid?
The InChIKey is RNZBVKOVDYQUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O6/c1-38-10-9-23(24(34)11-17-3-5-18(6-4-17)28(36)37)33-14-25(39-2)21(13-27(33)35)20-12-19(29)7-8-22(20)32-15-26(30)31-16-32/h3-8,12-16,23H,9-11H2,1-2H3,(H,36,37).
What are the key properties of 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid?
4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid has a molecular weight of 570.43 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid is sourced from PubChem (CID 160679709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).