5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid

C19H21NO7 — CID 119245692

IUPAC5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H21NO7/c1-12(21)13-5-7-15(17(10-13)25-2)26-9-3-4-18(22)20-11-14-6-8-16(27-14)19(23)24/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWSFVHLVFHDJDJC-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.66
Rot. Bonds10

About 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid

5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119245692) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119245692
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H21NO7/c1-12(21)13-5-7-15(17(10-13)25-2)26-9-3-4-18(22)20-11-14-6-8-16(27-14)19(23)24/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWSFVHLVFHDJDJC-UHFFFAOYSA-N
XLogP2.66
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 120687787
N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
CID 55761848
4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
CID 60566414
4-(4-acetyl-2-methoxyphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]butanamide
CID 55749212
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 55743530
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 55759450

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid (CID 119245692) is 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid is COc1cc(C(C)=O)ccc1OCCCC(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is WSFVHLVFHDJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-12(21)13-5-7-15(17(10-13)25-2)26-9-3-4-18(22)20-11-14-6-8-16(27-14)19(23)24/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).