ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate

C33H37ClN2O6 — CID 139988026

IUPACethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCc2nc3ccc(OC4CCOCC4)cc3n2C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H37ClN2O6/c1-3-39-33(37)13-7-24-6-10-27(21-31(24)41-22-23-4-8-25(34)9-5-23)40-19-16-32-35-29-12-11-28(20-30(29)36(32)2)42-26-14-17-38-18-15-26/h4-6,8-12,20-21,26H,3,7,13-19,22H2,1-2H3
InChIKeyVRRPFYOWSIYWLS-UHFFFAOYSA-N
MW593.12 g/mol
LogP6.48
Rot. Bonds13

About ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate (PubChem CID 139988026) has the molecular formula C33H37ClN2O6 and a molecular weight of 593.12 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
PubChem CID139988026
Molecular FormulaC33H37ClN2O6
Molecular Weight593.12 g/mol
Exact Mass592.23
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCc2nc3ccc(OC4CCOCC4)cc3n2C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H37ClN2O6/c1-3-39-33(37)13-7-24-6-10-27(21-31(24)41-22-23-4-8-25(34)9-5-23)40-19-16-32-35-29-12-11-28(20-30(29)36(32)2)42-26-14-17-38-18-15-26/h4-6,8-12,20-21,26H,3,7,13-19,22H2,1-2H3
InChIKeyVRRPFYOWSIYWLS-UHFFFAOYSA-N
XLogP6.48
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate (CID 139988026) is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCCc2nc3ccc(OC4CCOCC4)cc3n2C)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate?
The InChIKey is VRRPFYOWSIYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O6/c1-3-39-33(37)13-7-24-6-10-27(21-31(24)41-22-23-4-8-25(34)9-5-23)40-19-16-32-35-29-12-11-28(20-30(29)36(32)2)42-26-14-17-38-18-15-26/h4-6,8-12,20-21,26H,3,7,13-19,22H2,1-2H3.
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate?
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate has a molecular weight of 593.12 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 139988026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).