5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid

C18H20O6 — CID 82141460

IUPAC5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CC(C(=O)O)c1ccc(C(=O)O)o1
InChIInChI=1S/C18H20O6/c1-10(2)11-4-5-14(23-3)12(8-11)9-13(17(19)20)15-6-7-16(24-15)18(21)22/h4-8,10,13H,9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGMDGCYIOXLWSAA-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.52
Rot. Bonds7

About 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid

5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid (PubChem CID 82141460) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid
PubChem CID82141460
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CC(C(=O)O)c1ccc(C(=O)O)o1
InChIInChI=1S/C18H20O6/c1-10(2)11-4-5-14(23-3)12(8-11)9-13(17(19)20)15-6-7-16(24-15)18(21)22/h4-8,10,13H,9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGMDGCYIOXLWSAA-UHFFFAOYSA-N
XLogP3.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717
5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
CID 106947420
4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
CID 82141846
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
3-(2,4-dimethoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141810
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butan-1-ol
CID 116930752
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
3-(2,5-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83956145
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853

Frequently Asked Questions

What is the IUPAC name of 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid (CID 82141460) is 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid is COc1ccc(C(C)C)cc1CC(C(=O)O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is GMDGCYIOXLWSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-10(2)11-4-5-14(23-3)12(8-11)9-13(17(19)20)15-6-7-16(24-15)18(21)22/h4-8,10,13H,9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid?
5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-carboxy-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).