5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid

C17H19ClO4 — CID 15604739

IUPAC5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C17H19ClO4/c1-10(2)9-21-14-5-4-13(18)7-12(14)8-15-11(3)6-16(22-15)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyDRPRBFQREGGEKV-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.57
Rot. Bonds6

About 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid

5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid (PubChem CID 15604739) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
PubChem CID15604739
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C17H19ClO4/c1-10(2)9-21-14-5-4-13(18)7-12(14)8-15-11(3)6-16(22-15)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyDRPRBFQREGGEKV-UHFFFAOYSA-N
XLogP4.57
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid (CID 15604739) is 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid is Cc1cc(C(=O)O)oc1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid?
The InChIKey is DRPRBFQREGGEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-10(2)9-21-14-5-4-13(18)7-12(14)8-15-11(3)6-16(22-15)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid?
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid has a molecular weight of 322.79 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid is sourced from PubChem (CID 15604739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).