2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid

C28H26Cl2N2O4 — CID 10311618

IUPAC2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)CC(=O)N1C(c2ccc(OCC(=O)O)cc2)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2N2O4/c1-17(2)15-24(33)32-27(19-5-11-22(30)12-6-19)26(18-3-9-21(29)10-4-18)31-28(32)20-7-13-23(14-8-20)36-16-25(34)35/h3-14,17,26-27H,15-16H2,1-2H3,(H,34,35)/t26-,27+/m1/s1
InChIKeyJJOQYACBBDUNRW-SXOMAYOGSA-N
MW525.43 g/mol
LogP6.57
Rot. Bonds8

About 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid

2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid (PubChem CID 10311618) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid
PubChem CID10311618
Molecular FormulaC28H26Cl2N2O4
Molecular Weight525.43 g/mol
Exact Mass524.13
IUPAC Name2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid
SMILESCC(C)CC(=O)N1C(c2ccc(OCC(=O)O)cc2)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2N2O4/c1-17(2)15-24(33)32-27(19-5-11-22(30)12-6-19)26(18-3-9-21(29)10-4-18)31-28(32)20-7-13-23(14-8-20)36-16-25(34)35/h3-14,17,26-27H,15-16H2,1-2H3,(H,34,35)/t26-,27+/m1/s1
InChIKeyJJOQYACBBDUNRW-SXOMAYOGSA-N
XLogP6.57
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid
CID 162307369
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-2-piperidin-1-ylethanone
CID 56680376
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 56677048
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370387
1-[4,5-bis(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
CID 22721058
2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
CID 159778479
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154091734
1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid (CID 10311618) is 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid is CC(C)CC(=O)N1C(c2ccc(OCC(=O)O)cc2)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid?
The InChIKey is JJOQYACBBDUNRW-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c1-17(2)15-24(33)32-27(19-5-11-22(30)12-6-19)26(18-3-9-21(29)10-4-18)31-28(32)20-7-13-23(14-8-20)36-16-25(34)35/h3-14,17,26-27H,15-16H2,1-2H3,(H,34,35)/t26-,27+/m1/s1.
What are the key properties of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid?
2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid has a molecular weight of 525.43 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-1-(3-methylbutanoyl)-4,5-dihydroimidazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10311618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).