methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate

C33H38FN3O3 — CID 18438229

IUPACmethyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)35-32(37)29-14-9-8-11-24(29)3)23-36(22-26-12-10-13-28(20-26)40-6-2)21-25-15-17-27(18-16-25)33(38)39-4/h8-18,20H,5-7,19,21-23H2,1-4H3
InChIKeyZPPBYFPRZRIRAE-UHFFFAOYSA-N
MW543.68 g/mol
LogP7.19
Rot. Bonds13

About methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate

methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate (PubChem CID 18438229) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
PubChem CID18438229
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namemethyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)35-32(37)29-14-9-8-11-24(29)3)23-36(22-26-12-10-13-28(20-26)40-6-2)21-25-15-17-27(18-16-25)33(38)39-4/h8-18,20H,5-7,19,21-23H2,1-4H3
InChIKeyZPPBYFPRZRIRAE-UHFFFAOYSA-N
XLogP7.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate (CID 18438229) is methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cccc(OCC)c1.
What is the InChIKey of methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
The InChIKey is ZPPBYFPRZRIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)35-32(37)29-14-9-8-11-24(29)3)23-36(22-26-12-10-13-28(20-26)40-6-2)21-25-15-17-27(18-16-25)33(38)39-4/h8-18,20H,5-7,19,21-23H2,1-4H3.
What are the key properties of methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate?
methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate has a molecular weight of 543.68 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 18438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).