5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid

C16H17NO5 — CID 82140513

IUPAC5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
SMILESCN(C)c1ccc(C(Cc2ccc(C(=O)O)o2)C(=O)O)cc1
InChIInChI=1S/C16H17NO5/c1-17(2)11-5-3-10(4-6-11)13(15(18)19)9-12-7-8-14(22-12)16(20)21/h3-8,13H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyTYMWOAPPCUNWLH-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.45
Rot. Bonds6

About 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid

5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid (PubChem CID 82140513) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
PubChem CID82140513
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
SMILESCN(C)c1ccc(C(Cc2ccc(C(=O)O)o2)C(=O)O)cc1
InChIInChI=1S/C16H17NO5/c1-17(2)11-5-3-10(4-6-11)13(15(18)19)9-12-7-8-14(22-12)16(20)21/h3-8,13H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyTYMWOAPPCUNWLH-UHFFFAOYSA-N
XLogP2.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
5-[2-carboxy-2-(2,6-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 82140494
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
CID 58915416
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
CID 82141310
2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)propanoic acid
CID 82161384
3-[4-(dimethylamino)phenyl]-2-(3-hydroxyphenyl)propanoic acid
CID 83955823
2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
CID 118899746
5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid
CID 82140564
2-(4-tert-butylphenyl)-3-[3-(dimethylamino)phenyl]propanoic acid
CID 82141169
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid (CID 82140513) is 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid is CN(C)c1ccc(C(Cc2ccc(C(=O)O)o2)C(=O)O)cc1.
What is the InChIKey of 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid?
The InChIKey is TYMWOAPPCUNWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-17(2)11-5-3-10(4-6-11)13(15(18)19)9-12-7-8-14(22-12)16(20)21/h3-8,13H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid?
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).