ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate

C35H40ClN3O4 — CID 18438168

IUPACethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCCc1ccc(C(=O)OCC)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C35H40ClN3O4/c1-3-5-20-39-30(33(36)37-34(39)28-11-7-6-8-12-28)25-38(24-27-15-18-31-32(23-27)43-22-21-42-31)19-9-10-26-13-16-29(17-14-26)35(40)41-4-2/h6-8,11-18,23H,3-5,9-10,19-22,24-25H2,1-2H3
InChIKeyUPHVMPZLQQQYCY-UHFFFAOYSA-N
MW602.18 g/mol
LogP7.59
Rot. Bonds14

About ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate

ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate (PubChem CID 18438168) has the molecular formula C35H40ClN3O4 and a molecular weight of 602.18 g/mol. Its IUPAC name is ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
PubChem CID18438168
Molecular FormulaC35H40ClN3O4
Molecular Weight602.18 g/mol
Exact Mass601.27
IUPAC Nameethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCCc1ccc(C(=O)OCC)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C35H40ClN3O4/c1-3-5-20-39-30(33(36)37-34(39)28-11-7-6-8-12-28)25-38(24-27-15-18-31-32(23-27)43-22-21-42-31)19-9-10-26-13-16-29(17-14-26)35(40)41-4-2/h6-8,11-18,23H,3-5,9-10,19-22,24-25H2,1-2H3
InChIKeyUPHVMPZLQQQYCY-UHFFFAOYSA-N
XLogP7.59
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate?
The IUPAC name of ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate (CID 18438168) is ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCCc1ccc(C(=O)OCC)cc1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate?
The InChIKey is UPHVMPZLQQQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN3O4/c1-3-5-20-39-30(33(36)37-34(39)28-11-7-6-8-12-28)25-38(24-27-15-18-31-32(23-27)43-22-21-42-31)19-9-10-26-13-16-29(17-14-26)35(40)41-4-2/h6-8,11-18,23H,3-5,9-10,19-22,24-25H2,1-2H3.
What are the key properties of ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate?
ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate has a molecular weight of 602.18 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate is sourced from PubChem (CID 18438168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).