2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride

C44H49Br2Cl3N4O6 — CID 158289608

IUPAC2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride
SMILESCOc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)O.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C24H28BrClN2O3.C20H20BrClN2O3.ClH/c1-24(2,3)31-22(29)15-28-13-12-27-23(28)19-6-5-7-20(26)18(19)10-8-16-14-17(25)9-11-21(16)30-4;1-27-18-8-6-14(21)11-13(18)5-7-15-16(3-2-4-17(15)22)20-23-9-10-24(20)12-19(25)26;/h5-7,9,11,14H,8,10,12-13,15H2,1-4H3;2-4,6,8,11H,5,7,9-10,12H2,1H3,(H,25,26);1H
InChIKeyPUQIQKRWOKJSOM-UHFFFAOYSA-N
MW996.06 g/mol
LogP9.77
Rot. Bonds14

About 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride

2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride (PubChem CID 158289608) has the molecular formula C44H49Br2Cl3N4O6 and a molecular weight of 996.06 g/mol. Its IUPAC name is 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride
PubChem CID158289608
Molecular FormulaC44H49Br2Cl3N4O6
Molecular Weight996.06 g/mol
Exact Mass992.11
IUPAC Name2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride
SMILESCOc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)O.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C24H28BrClN2O3.C20H20BrClN2O3.ClH/c1-24(2,3)31-22(29)15-28-13-12-27-23(28)19-6-5-7-20(26)18(19)10-8-16-14-17(25)9-11-21(16)30-4;1-27-18-8-6-14(21)11-13(18)5-7-15-16(3-2-4-17(15)22)20-23-9-10-24(20)12-19(25)26;/h5-7,9,11,14H,8,10,12-13,15H2,1-4H3;2-4,6,8,11H,5,7,9-10,12H2,1H3,(H,25,26);1H
InChIKeyPUQIQKRWOKJSOM-UHFFFAOYSA-N
XLogP9.77
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.06
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride (CID 158289608) is 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride is COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)O.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1CC(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride?
The InChIKey is PUQIQKRWOKJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O3.C20H20BrClN2O3.ClH/c1-24(2,3)31-22(29)15-28-13-12-27-23(28)19-6-5-7-20(26)18(19)10-8-16-14-17(25)9-11-21(16)30-4;1-27-18-8-6-14(21)11-13(18)5-7-15-16(3-2-4-17(15)22)20-23-9-10-24(20)12-19(25)26;/h5-7,9,11,14H,8,10,12-13,15H2,1-4H3;2-4,6,8,11H,5,7,9-10,12H2,1H3,(H,25,26);1H.
What are the key properties of 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride?
2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride has a molecular weight of 996.06 g/mol, XLogP of 9.77, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 158289608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).