methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate

C33H38FN3O3 — CID 91417978

IUPACmethyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CC(NCc1ccc(C(=O)OC)cc1)c1cccc(OCC)c1
InChIInChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)36-32(37)28-14-9-8-11-23(28)3)21-29(26-12-10-13-27(20-26)40-6-2)35-22-24-15-17-25(18-16-24)33(38)39-4/h8-18,20,29,35H,5-7,19,21-22H2,1-4H3
InChIKeyJJUMUVHFLHHHMK-UHFFFAOYSA-N
MW543.68 g/mol
LogP7.06
Rot. Bonds13

About methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate

methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate (PubChem CID 91417978) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate
PubChem CID91417978
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namemethyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CC(NCc1ccc(C(=O)OC)cc1)c1cccc(OCC)c1
InChIInChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)36-32(37)28-14-9-8-11-23(28)3)21-29(26-12-10-13-27(20-26)40-6-2)35-22-24-15-17-25(18-16-24)33(38)39-4/h8-18,20,29,35H,5-7,19,21-22H2,1-4H3
InChIKeyJJUMUVHFLHHHMK-UHFFFAOYSA-N
XLogP7.06
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate (CID 91417978) is methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(F)c1CC(NCc1ccc(C(=O)OC)cc1)c1cccc(OCC)c1.
What is the InChIKey of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate?
The InChIKey is JJUMUVHFLHHHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-5-7-19-37-30(31(34)36-32(37)28-14-9-8-11-23(28)3)21-29(26-12-10-13-27(20-26)40-6-2)35-22-24-15-17-25(18-16-24)33(38)39-4/h8-18,20,29,35H,5-7,19,21-22H2,1-4H3.
What are the key properties of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate?
methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate has a molecular weight of 543.68 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(3-ethoxyphenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 91417978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).