3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid

C15H18N2O4 — CID 61492893

IUPAC3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C15H18N2O4/c1-2-20-14-10-12(15(18)19)4-5-13(14)21-9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,18,19)
InChIKeyCBIRLBBBBAQEFH-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.45
Rot. Bonds8

About 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid

3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid (PubChem CID 61492893) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
PubChem CID61492893
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C15H18N2O4/c1-2-20-14-10-12(15(18)19)4-5-13(14)21-9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,18,19)
InChIKeyCBIRLBBBBAQEFH-UHFFFAOYSA-N
XLogP2.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3417250
3,4-di(tridecoxy)benzoic acid
CID 66940296
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3416114
5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3412622
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
CID 63118963
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4632344

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid (CID 61492893) is 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCCCn1ccnc1.
What is the InChIKey of 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The InChIKey is CBIRLBBBBAQEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-20-14-10-12(15(18)19)4-5-13(14)21-9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,18,19).
What are the key properties of 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid?
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 61492893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).