5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid

C15H16O6 — CID 106947420

IUPAC5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
SMILESCOc1ccc(CC(O)c2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C15H16O6/c1-19-12-4-3-9(8-14(12)20-2)7-10(16)11-5-6-13(21-11)15(17)18/h3-6,8,10,16H,7H2,1-2H3,(H,17,18)
InChIKeyLJVJKTZTECQHLT-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.27
Rot. Bonds6

About 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid

5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid (PubChem CID 106947420) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
PubChem CID106947420
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
SMILESCOc1ccc(CC(O)c2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C15H16O6/c1-19-12-4-3-9(8-14(12)20-2)7-10(16)11-5-6-13(21-11)15(17)18/h3-6,8,10,16H,7H2,1-2H3,(H,17,18)
InChIKeyLJVJKTZTECQHLT-UHFFFAOYSA-N
XLogP2.27
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947028
5-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947326
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid (CID 106947420) is 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid is COc1ccc(CC(O)c2ccc(C(=O)O)o2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid?
The InChIKey is LJVJKTZTECQHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-19-12-4-3-9(8-14(12)20-2)7-10(16)11-5-6-13(21-11)15(17)18/h3-6,8,10,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid?
5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106947420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).