2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid

C14H16Cl2N2O2 — CID 68551766

IUPAC2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid
SMILESCCC(CC)c1ccc(Cl)c2nc(Cl)n(CC(=O)O)c12
InChIInChI=1S/C14H16Cl2N2O2/c1-3-8(4-2)9-5-6-10(15)12-13(9)18(7-11(19)20)14(16)17-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeySQRIIDFIGPMSOV-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.33
Rot. Bonds5

About 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid

2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid (PubChem CID 68551766) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid
PubChem CID68551766
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid
SMILESCCC(CC)c1ccc(Cl)c2nc(Cl)n(CC(=O)O)c12
InChIInChI=1S/C14H16Cl2N2O2/c1-3-8(4-2)9-5-6-10(15)12-13(9)18(7-11(19)20)14(16)17-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeySQRIIDFIGPMSOV-UHFFFAOYSA-N
XLogP4.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid (CID 68551766) is 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid is CCC(CC)c1ccc(Cl)c2nc(Cl)n(CC(=O)O)c12.
What is the InChIKey of 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid?
The InChIKey is SQRIIDFIGPMSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-3-8(4-2)9-5-6-10(15)12-13(9)18(7-11(19)20)14(16)17-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid?
2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid has a molecular weight of 315.20 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-7-pentan-3-ylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 68551766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).