2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid

C26H28Cl2N2O7 — CID 174289176

IUPAC2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
SMILESCOCCOCCOCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H28Cl2N2O7/c1-34-10-11-35-12-13-36-16-23(25(31)30-22-5-3-2-4-19(22)26(32)33)29-15-18-7-9-24(37-18)20-14-17(27)6-8-21(20)28/h2-9,14,23,29H,10-13,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyAZKBPRJOUFGEFS-UHFFFAOYSA-N
MW551.42 g/mol
LogP4.73
Rot. Bonds15

About 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid

2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid (PubChem CID 174289176) has the molecular formula C26H28Cl2N2O7 and a molecular weight of 551.42 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
PubChem CID174289176
Molecular FormulaC26H28Cl2N2O7
Molecular Weight551.42 g/mol
Exact Mass550.13
IUPAC Name2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
SMILESCOCCOCCOCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H28Cl2N2O7/c1-34-10-11-35-12-13-36-16-23(25(31)30-22-5-3-2-4-19(22)26(32)33)29-15-18-7-9-24(37-18)20-14-17(27)6-8-21(20)28/h2-9,14,23,29H,10-13,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyAZKBPRJOUFGEFS-UHFFFAOYSA-N
XLogP4.73
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid (CID 174289176) is 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid is COCCOCCOCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid?
The InChIKey is AZKBPRJOUFGEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O7/c1-34-10-11-35-12-13-36-16-23(25(31)30-22-5-3-2-4-19(22)26(32)33)29-15-18-7-9-24(37-18)20-14-17(27)6-8-21(20)28/h2-9,14,23,29H,10-13,15-16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid?
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid has a molecular weight of 551.42 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid is sourced from PubChem (CID 174289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).