2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C26H24ClN3O2 — CID 56960522

IUPAC2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)
InChIKeyBMEGBUZHFQYVSQ-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.69
Rot. Bonds5

About 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960522) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID56960522
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)
InChIKeyBMEGBUZHFQYVSQ-UHFFFAOYSA-N
XLogP6.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56960522) is 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is BMEGBUZHFQYVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 445.95 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).