4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid

C14H16N2O4 — CID 61494840

IUPAC4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C14H16N2O4/c1-19-13-9-11(14(17)18)3-4-12(13)20-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3,(H,17,18)
InChIKeyKXZVZHFQAIZKRL-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.06
Rot. Bonds7

About 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid

4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid (PubChem CID 61494840) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
PubChem CID61494840
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C14H16N2O4/c1-19-13-9-11(14(17)18)3-4-12(13)20-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3,(H,17,18)
InChIKeyKXZVZHFQAIZKRL-UHFFFAOYSA-N
XLogP2.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.06
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

3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
1-[2-(3-imidazol-1-ylpropoxy)-4-methoxyphenyl]ethanone
CID 82001062
4-(difluoromethoxy)-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 51155757
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid (CID 61494840) is 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid?
The InChIKey is KXZVZHFQAIZKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13-9-11(14(17)18)3-4-12(13)20-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3,(H,17,18).
What are the key properties of 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid?
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 61494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).