2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid

C30H30ClF2N3O4 — CID 66619442

IUPAC2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)N=c3cc(F)c(F)cc3=N2)nc1)C(=O)O
InChIInChI=1S/C30H30ClF2N3O4/c1-29(2,28(37)38)40-21-12-13-27(34-16-21)39-17-22(18-6-4-3-5-7-18)30(19-8-10-20(31)11-9-19)35-25-14-23(32)24(33)15-26(25)36-30/h8-16,18,22H,3-7,17H2,1-2H3,(H,37,38)
InChIKeyAYOOWUJGSBRUPE-UHFFFAOYSA-N
MW570.04 g/mol
LogP5.64
Rot. Bonds9

About 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid

2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid (PubChem CID 66619442) has the molecular formula C30H30ClF2N3O4 and a molecular weight of 570.04 g/mol. Its IUPAC name is 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid
PubChem CID66619442
Molecular FormulaC30H30ClF2N3O4
Molecular Weight570.04 g/mol
Exact Mass569.19
IUPAC Name2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)N=c3cc(F)c(F)cc3=N2)nc1)C(=O)O
InChIInChI=1S/C30H30ClF2N3O4/c1-29(2,28(37)38)40-21-12-13-27(34-16-21)39-17-22(18-6-4-3-5-7-18)30(19-8-10-20(31)11-9-19)35-25-14-23(32)24(33)15-26(25)36-30/h8-16,18,22H,3-7,17H2,1-2H3,(H,37,38)
InChIKeyAYOOWUJGSBRUPE-UHFFFAOYSA-N
XLogP5.64
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid (CID 66619442) is 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)N=c3cc(F)c(F)cc3=N2)nc1)C(=O)O.
What is the InChIKey of 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid?
The InChIKey is AYOOWUJGSBRUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O4/c1-29(2,28(37)38)40-21-12-13-27(34-16-21)39-17-22(18-6-4-3-5-7-18)30(19-8-10-20(31)11-9-19)35-25-14-23(32)24(33)15-26(25)36-30/h8-16,18,22H,3-7,17H2,1-2H3,(H,37,38).
What are the key properties of 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid?
2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid has a molecular weight of 570.04 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 66619442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).