4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid

C18H14Cl2N2O3 — CID 155568677

IUPAC4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid
SMILESCCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)[nH]2)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-25-16-13(19)7-12(8-14(16)20)15-9-21-17(22-15)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyLMKDPHVIITXSQW-UHFFFAOYSA-N
MW377.23 g/mol
LogP5.15
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid

4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid (PubChem CID 155568677) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid
PubChem CID155568677
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid
SMILESCCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)[nH]2)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-25-16-13(19)7-12(8-14(16)20)15-9-21-17(22-15)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyLMKDPHVIITXSQW-UHFFFAOYSA-N
XLogP5.15
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.23
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid (CID 155568677) is 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid is CCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)[nH]2)cc1Cl.
What is the InChIKey of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid?
The InChIKey is LMKDPHVIITXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-2-25-16-13(19)7-12(8-14(16)20)15-9-21-17(22-15)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid?
4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid has a molecular weight of 377.23 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 155568677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).