4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole

C39H43ClN2O — CID 175429930

IUPAC4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1ccccc1-c1cc(Cl)cc(Oc2cccc(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)c2)c1C(C)C
InChIInChI=1S/C39H43ClN2O/c1-24(2)31-15-9-10-16-34(31)35-20-29(40)21-37(38(35)27(7)8)43-30-14-11-13-28(19-30)36-22-42(23-41-36)39-32(25(3)4)17-12-18-33(39)26(5)6/h9-27H,1-8H3
InChIKeyIWYUXCPFTBESAC-UHFFFAOYSA-N
MW591.24 g/mol
LogP12.15
Rot. Bonds9

About 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole

4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 175429930) has the molecular formula C39H43ClN2O and a molecular weight of 591.24 g/mol. Its IUPAC name is 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole
PubChem CID175429930
Molecular FormulaC39H43ClN2O
Molecular Weight591.24 g/mol
Exact Mass590.31
IUPAC Name4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1ccccc1-c1cc(Cl)cc(Oc2cccc(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)c2)c1C(C)C
InChIInChI=1S/C39H43ClN2O/c1-24(2)31-15-9-10-16-34(31)35-20-29(40)21-37(38(35)27(7)8)43-30-14-11-13-28(19-30)36-22-42(23-41-36)39-32(25(3)4)17-12-18-33(39)26(5)6/h9-27H,1-8H3
InChIKeyIWYUXCPFTBESAC-UHFFFAOYSA-N
XLogP12.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.24
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole?
The IUPAC name of 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole (CID 175429930) is 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole.
What is the SMILES notation for 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole?
The canonical SMILES for 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1ccccc1-c1cc(Cl)cc(Oc2cccc(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)c2)c1C(C)C.
What is the InChIKey of 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is IWYUXCPFTBESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN2O/c1-24(2)31-15-9-10-16-34(31)35-20-29(40)21-37(38(35)27(7)8)43-30-14-11-13-28(19-30)36-22-42(23-41-36)39-32(25(3)4)17-12-18-33(39)26(5)6/h9-27H,1-8H3.
What are the key properties of 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole?
4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 591.24 g/mol, XLogP of 12.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-2-propan-2-yl-3-(2-propan-2-ylphenyl)phenoxy]phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 175429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).