3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid

C31H34ClN3O5 — CID 139988266

IUPAC3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid
SMILESCN1CCC(Oc2ccc3nc(COc4ccc(CCC(=O)O)c(OCc5ccc(Cl)cc5)c4)n(C)c3c2)CC1
InChIInChI=1S/C31H34ClN3O5/c1-34-15-13-24(14-16-34)40-26-10-11-27-28(17-26)35(2)30(33-27)20-38-25-9-5-22(6-12-31(36)37)29(18-25)39-19-21-3-7-23(32)8-4-21/h3-5,7-11,17-18,24H,6,12-16,19-20H2,1-2H3,(H,36,37)
InChIKeyHCQBPOUXDPZPTA-UHFFFAOYSA-N
MW564.08 g/mol
LogP5.87
Rot. Bonds11

About 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid

3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 139988266) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID139988266
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid
SMILESCN1CCC(Oc2ccc3nc(COc4ccc(CCC(=O)O)c(OCc5ccc(Cl)cc5)c4)n(C)c3c2)CC1
InChIInChI=1S/C31H34ClN3O5/c1-34-15-13-24(14-16-34)40-26-10-11-27-28(17-26)35(2)30(33-27)20-38-25-9-5-22(6-12-31(36)37)29(18-25)39-19-21-3-7-23(32)8-4-21/h3-5,7-11,17-18,24H,6,12-16,19-20H2,1-2H3,(H,36,37)
InChIKeyHCQBPOUXDPZPTA-UHFFFAOYSA-N
XLogP5.87
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid (CID 139988266) is 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid is CN1CCC(Oc2ccc3nc(COc4ccc(CCC(=O)O)c(OCc5ccc(Cl)cc5)c4)n(C)c3c2)CC1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is HCQBPOUXDPZPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-34-15-13-24(14-16-34)40-26-10-11-27-28(17-26)35(2)30(33-27)20-38-25-9-5-22(6-12-31(36)37)29(18-25)39-19-21-3-7-23(32)8-4-21/h3-5,7-11,17-18,24H,6,12-16,19-20H2,1-2H3,(H,36,37).
What are the key properties of 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid?
3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 564.08 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139988266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).