3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid

C19H17ClN2O4 — CID 121399312

IUPAC3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(-n2cnc3ccc(C(=O)O)cc32)cc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(25)13-6-5-12(9-14(13)20)22-10-21-15-7-4-11(17(23)24)8-16(15)22/h4-10H,1-3H3,(H,23,24)
InChIKeyUEMUOJQGWFOATD-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.33
Rot. Bonds3

About 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid

3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 121399312) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID121399312
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(-n2cnc3ccc(C(=O)O)cc32)cc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(25)13-6-5-12(9-14(13)20)22-10-21-15-7-4-11(17(23)24)8-16(15)22/h4-10H,1-3H3,(H,23,24)
InChIKeyUEMUOJQGWFOATD-UHFFFAOYSA-N
XLogP4.33
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid (CID 121399312) is 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)c1ccc(-n2cnc3ccc(C(=O)O)cc32)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is UEMUOJQGWFOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(25)13-6-5-12(9-14(13)20)22-10-21-15-7-4-11(17(23)24)8-16(15)22/h4-10H,1-3H3,(H,23,24).
What are the key properties of 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid?
3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 372.81 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 121399312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).