5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C14H15BrN2O4 — CID 116520354

IUPAC5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCCCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-2-5-21-10-4-3-8(6-9(10)15)13(18)11-12(14(19)20)17-7-16-11/h3-4,6-7,13,18H,2,5H2,1H3,(H,16,17)(H,19,20)
InChIKeyRWTHNZDYBNYIOR-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.74
Rot. Bonds6

About 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520354) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520354
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCCCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-2-5-21-10-4-3-8(6-9(10)15)13(18)11-12(14(19)20)17-7-16-11/h3-4,6-7,13,18H,2,5H2,1H3,(H,16,17)(H,19,20)
InChIKeyRWTHNZDYBNYIOR-UHFFFAOYSA-N
XLogP2.74
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520275
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 104658413
5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520303
(3-bromo-4-propoxyphenyl)-(2-chlorophenyl)methanol
CID 104661270
(3-bromo-4-propoxyphenyl)-(5-chlorothiophen-2-yl)methanol
CID 104661241
(3-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 104661288
(3-bromo-4-methoxyphenyl)-(2-propoxyphenyl)methanol
CID 104658559
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
CID 104661341

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520354) is 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is CCCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is RWTHNZDYBNYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-2-5-21-10-4-3-8(6-9(10)15)13(18)11-12(14(19)20)17-7-16-11/h3-4,6-7,13,18H,2,5H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 355.19 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).