5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid

C13H11ClO4 — CID 106946508

IUPAC5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCc1ccc(C(O)c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C13H11ClO4/c1-7-2-3-8(6-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6,12,15H,1H3,(H,16,17)
InChIKeyREIVSGBRJDHZPY-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.02
Rot. Bonds3

About 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid

5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid (PubChem CID 106946508) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
PubChem CID106946508
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCc1ccc(C(O)c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C13H11ClO4/c1-7-2-3-8(6-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6,12,15H,1H3,(H,16,17)
InChIKeyREIVSGBRJDHZPY-UHFFFAOYSA-N
XLogP3.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
CID 103231504
5-[(5-chlorofuran-2-yl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947249
5-[(6-bromonaphthalen-2-yl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947224
5-[hydroxy-(4-methylsulfonylphenyl)methyl]furan-2-carboxylic acid
CID 106947214
(4-bromo-3-chlorophenyl)-(3-chloro-4-methylphenyl)methanol
CID 107562230
2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
CID 172693927
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
5-[hydroxy(thiophen-3-yl)methyl]furan-2-carboxylic acid
CID 106945921
5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946463
(3-chloro-4-methylphenyl)-(4-fluoro-3,5-dimethylphenyl)methanol
CID 65296780

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid (CID 106946508) is 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid is Cc1ccc(C(O)c2ccc(C(=O)O)o2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The InChIKey is REIVSGBRJDHZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-7-2-3-8(6-9(7)14)12(15)10-4-5-11(18-10)13(16)17/h2-6,12,15H,1H3,(H,16,17).
What are the key properties of 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106946508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).