5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C13H13ClN2O5 — CID 116520355

IUPAC5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(C(O)c2[nH]cnc2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C13H13ClN2O5/c1-20-7-4-3-6(12(21-2)8(7)14)11(17)9-10(13(18)19)16-5-15-9/h3-5,11,17H,1-2H3,(H,15,16)(H,18,19)
InChIKeyFTPRPECREDAJRM-UHFFFAOYSA-N
MW312.71 g/mol
LogP1.86
Rot. Bonds5

About 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520355) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520355
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(C(O)c2[nH]cnc2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C13H13ClN2O5/c1-20-7-4-3-6(12(21-2)8(7)14)11(17)9-10(13(18)19)16-5-15-9/h3-5,11,17H,1-2H3,(H,15,16)(H,18,19)
InChIKeyFTPRPECREDAJRM-UHFFFAOYSA-N
XLogP1.86
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520327
5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520303
5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520275
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
5-[hydroxy-(2,4,6-trimethylphenyl)methyl]-1H-imidazole-4-carboxylic acid
CID 116520259
(3-chloro-2,4-dimethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanol
CID 103404478
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]pyridine-2-carboxylic acid
CID 71306308
2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
CID 107432216
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
8-chloro-7-methoxy-3H-quinazolin-4-one;hydrochloride
CID 174823492
(2-chloro-3,4-dimethoxyphenyl)-(6-methyl-3-pyridinyl)methanol
CID 63895524

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520355) is 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is COc1ccc(C(O)c2[nH]cnc2C(=O)O)c(OC)c1Cl.
What is the InChIKey of 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is FTPRPECREDAJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-20-7-4-3-6(12(21-2)8(7)14)11(17)9-10(13(18)19)16-5-15-9/h3-5,11,17H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).