5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C24H16ClN3O4 — CID 59267744

IUPAC5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5[nH]c(=O)ccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O4/c1-12-2-5-15(9-16(12)23(30)31)32-24-27-20-10-17(18(25)11-21(20)28-24)13-3-6-19-14(8-13)4-7-22(29)26-19/h2-11H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyNBIGMFYYUXPDMU-UHFFFAOYSA-N
MW445.86 g/mol
LogP5.52
Rot. Bonds4

About 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267744) has the molecular formula C24H16ClN3O4 and a molecular weight of 445.86 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267744
Molecular FormulaC24H16ClN3O4
Molecular Weight445.86 g/mol
Exact Mass445.08
IUPAC Name5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5[nH]c(=O)ccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O4/c1-12-2-5-15(9-16(12)23(30)31)32-24-27-20-10-17(18(25)11-21(20)28-24)13-3-6-19-14(8-13)4-7-22(29)26-19/h2-11H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyNBIGMFYYUXPDMU-UHFFFAOYSA-N
XLogP5.52
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267744) is 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5[nH]c(=O)ccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is NBIGMFYYUXPDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O4/c1-12-2-5-15(9-16(12)23(30)31)32-24-27-20-10-17(18(25)11-21(20)28-24)13-3-6-19-14(8-13)4-7-22(29)26-19/h2-11H,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 445.86 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).