1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C22H22BrClN2O3 — CID 44565518

IUPAC1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C22H22BrClN2O3/c23-18-3-7-20(8-4-18)27-13-21-14-28-22(29-21,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1
InChIKeyKIUWJSGTERNDEJ-FGZHOGPDSA-N
MW477.79 g/mol
LogP5.12
Rot. Bonds8

About 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565518) has the molecular formula C22H22BrClN2O3 and a molecular weight of 477.79 g/mol. Its IUPAC name is 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565518
Molecular FormulaC22H22BrClN2O3
Molecular Weight477.79 g/mol
Exact Mass476.05
IUPAC Name1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C22H22BrClN2O3/c23-18-3-7-20(8-4-18)27-13-21-14-28-22(29-21,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1
InChIKeyKIUWJSGTERNDEJ-FGZHOGPDSA-N
XLogP5.12
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Imidazole-dioxolane, 11
CID 44410531
Imidazole-dioxolane, 23
CID 44565516
Imidazole-dioxolane, 25
CID 44565520
Imidazole-dioxolane, 29
CID 44565545
Imidazole-dioxolane, 26
CID 13104852
Imidazole-dioxolane, 20
CID 44410448
Imidazole-dioxolane, 21
CID 44410605
Imidazole-dioxolane, 27
CID 44565541
Imidazole-dioxolane, 28
CID 44565543
4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 44565496
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 44565515
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 44565519

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565518) is 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is KIUWJSGTERNDEJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H22BrClN2O3/c23-18-3-7-20(8-4-18)27-13-21-14-28-22(29-21,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1.
What are the key properties of 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 477.79 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-4-[(4-bromophenoxy)methyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).