4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid

C25H21ClN2O4 — CID 141483227

IUPAC4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCc1cc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C25H21ClN2O4/c1-15-13-19(14-16(2)23(15)26)32-22(29)11-12-28-21-6-4-3-5-20(21)27-24(28)17-7-9-18(10-8-17)25(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)
InChIKeyZYUQQUVVYINEAI-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.67
Rot. Bonds6

About 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid

4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (PubChem CID 141483227) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
PubChem CID141483227
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCc1cc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C25H21ClN2O4/c1-15-13-19(14-16(2)23(15)26)32-22(29)11-12-28-21-6-4-3-5-20(21)27-24(28)17-7-9-18(10-8-17)25(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)
InChIKeyZYUQQUVVYINEAI-UHFFFAOYSA-N
XLogP5.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (CID 141483227) is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is Cc1cc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is ZYUQQUVVYINEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-13-19(14-16(2)23(15)26)32-22(29)11-12-28-21-6-4-3-5-20(21)27-24(28)17-7-9-18(10-8-17)25(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).