2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid

C14H13ClO6 — CID 107432216

IUPAC2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
SMILESCOc1ccc(C(O)c2occc2C(=O)O)c(Cl)c1OC
InChIInChI=1S/C14H13ClO6/c1-19-9-4-3-7(10(15)13(9)20-2)11(16)12-8(14(17)18)5-6-21-12/h3-6,11,16H,1-2H3,(H,17,18)
InChIKeyCRWPBLLNGAUCRV-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.73
Rot. Bonds5

About 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid

2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid (PubChem CID 107432216) has the molecular formula C14H13ClO6 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
PubChem CID107432216
Molecular FormulaC14H13ClO6
Molecular Weight312.71 g/mol
Exact Mass312.04
IUPAC Name2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
SMILESCOc1ccc(C(O)c2occc2C(=O)O)c(Cl)c1OC
InChIInChI=1S/C14H13ClO6/c1-19-9-4-3-7(10(15)13(9)20-2)11(16)12-8(14(17)18)5-6-21-12/h3-6,11,16H,1-2H3,(H,17,18)
InChIKeyCRWPBLLNGAUCRV-UHFFFAOYSA-N
XLogP2.73
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
CID 107432102
2-[(2,3-dimethoxyphenyl)-methoxymethyl]furan-3-carboxylic acid
CID 10685036
(3-methylfuran-2-yl)-(2,3,4-trimethoxyphenyl)methanol
CID 61082570
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
(4-bromothiophen-3-yl)-(2-chloro-3,4-dimethoxyphenyl)methanol
CID 79596576
4-chloro-7-methoxy-1-benzofuran-5-carboxylic acid
CID 117325855
(2-chloro-3,4-dimethoxyphenyl)-(2,5-dichlorophenyl)methanol
CID 63895329
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
(2-chloro-3,4-dimethoxyphenyl)-(6-methyl-3-pyridinyl)methanol
CID 63895524
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
CID 66098501
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid (CID 107432216) is 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid is COc1ccc(C(O)c2occc2C(=O)O)c(Cl)c1OC.
What is the InChIKey of 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid?
The InChIKey is CRWPBLLNGAUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO6/c1-19-9-4-3-7(10(15)13(9)20-2)11(16)12-8(14(17)18)5-6-21-12/h3-6,11,16H,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid?
2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid is sourced from PubChem (CID 107432216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).