ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate

C33H38ClN3O7S — CID 139988127

IUPACethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2nc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc3n2C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H38ClN3O7S/c1-4-41-33(38)14-8-24-7-11-27(20-31(24)43-21-23-5-9-25(34)10-6-23)42-22-32-35-29-13-12-28(19-30(29)36(32)2)44-26-15-17-37(18-16-26)45(3,39)40/h5-7,9-13,19-20,26H,4,8,14-18,21-22H2,1-3H3
InChIKeyCJPCKBMLPAZFMQ-UHFFFAOYSA-N
MW656.20 g/mol
LogP5.68
Rot. Bonds13

About ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate (PubChem CID 139988127) has the molecular formula C33H38ClN3O7S and a molecular weight of 656.20 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
PubChem CID139988127
Molecular FormulaC33H38ClN3O7S
Molecular Weight656.20 g/mol
Exact Mass655.21
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2nc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc3n2C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H38ClN3O7S/c1-4-41-33(38)14-8-24-7-11-27(20-31(24)43-21-23-5-9-25(34)10-6-23)42-22-32-35-29-13-12-28(19-30(29)36(32)2)44-26-15-17-37(18-16-26)45(3,39)40/h5-7,9-13,19-20,26H,4,8,14-18,21-22H2,1-3H3
InChIKeyCJPCKBMLPAZFMQ-UHFFFAOYSA-N
XLogP5.68
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate (CID 139988127) is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2nc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc3n2C)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate?
The InChIKey is CJPCKBMLPAZFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O7S/c1-4-41-33(38)14-8-24-7-11-27(20-31(24)43-21-23-5-9-25(34)10-6-23)42-22-32-35-29-13-12-28(19-30(29)36(32)2)44-26-15-17-37(18-16-26)45(3,39)40/h5-7,9-13,19-20,26H,4,8,14-18,21-22H2,1-3H3.
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate?
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate has a molecular weight of 656.20 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 139988127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).