5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid

C30H22Cl2N2O4 — CID 67049098

IUPAC5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C30H22Cl2N2O4/c1-2-34-18-26(24-13-10-22(31)17-25(24)32)33-28(34)15-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)37-29-16-14-27(38-29)30(35)36/h3-18H,2H2,1H3,(H,35,36)
InChIKeyMNTJONBNQOSHKJ-UHFFFAOYSA-N
MW545.42 g/mol
LogP8.80
Rot. Bonds8

About 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid

5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid (PubChem CID 67049098) has the molecular formula C30H22Cl2N2O4 and a molecular weight of 545.42 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid
PubChem CID67049098
Molecular FormulaC30H22Cl2N2O4
Molecular Weight545.42 g/mol
Exact Mass544.10
IUPAC Name5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C30H22Cl2N2O4/c1-2-34-18-26(24-13-10-22(31)17-25(24)32)33-28(34)15-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)37-29-16-14-27(38-29)30(35)36/h3-18H,2H2,1H3,(H,35,36)
InChIKeyMNTJONBNQOSHKJ-UHFFFAOYSA-N
XLogP8.80
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid (CID 67049098) is 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)o3)cc2)cc1.
What is the InChIKey of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid?
The InChIKey is MNTJONBNQOSHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O4/c1-2-34-18-26(24-13-10-22(31)17-25(24)32)33-28(34)15-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)37-29-16-14-27(38-29)30(35)36/h3-18H,2H2,1H3,(H,35,36).
What are the key properties of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid?
5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid has a molecular weight of 545.42 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid is sourced from PubChem (CID 67049098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).