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

C16H16ClNO5 — CID 119245785

IUPAC5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1Cl)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H16ClNO5/c17-12-4-1-2-5-13(12)22-9-3-6-15(19)18-10-11-7-8-14(23-11)16(20)21/h1-2,4-5,7-8H,3,6,9-10H2,(H,18,19)(H,20,21)
InChIKeyBEICMWJLWWYHDJ-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.11
Rot. Bonds8

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

5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119245785) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119245785
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1Cl)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H16ClNO5/c17-12-4-1-2-5-13(12)22-9-3-6-15(19)18-10-11-7-8-14(23-11)16(20)21/h1-2,4-5,7-8H,3,6,9-10H2,(H,18,19)(H,20,21)
InChIKeyBEICMWJLWWYHDJ-UHFFFAOYSA-N
XLogP3.11
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245692
4-(2-aminophenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 84555813
4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
CID 75534315
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
5-[[3-(2-methoxyphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245970
N-(3-aminobutyl)-4-(2-chlorophenoxy)butanamide
CID 119499643
5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid
CID 125118561
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
3-(2-chlorophenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108802336
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246024

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid (CID 119245785) is 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid is O=C(CCCOc1ccccc1Cl)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is BEICMWJLWWYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c17-12-4-1-2-5-13(12)22-9-3-6-15(19)18-10-11-7-8-14(23-11)16(20)21/h1-2,4-5,7-8H,3,6,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid?
5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).