2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid

C19H17NO7 — CID 57102171

IUPAC2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1ccc(NCCC#Cc2ccco2)cc1)C(=O)O
InChIInChI=1S/C19H17NO7/c21-17(22)12-16(18(23)24)27-19(25)13-6-8-14(9-7-13)20-10-2-1-4-15-5-3-11-26-15/h3,5-9,11,16,20H,2,10,12H2,(H,21,22)(H,23,24)
InChIKeyFVJVVMYYKJTZCB-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.22
Rot. Bonds8

About 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid

2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid (PubChem CID 57102171) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid
PubChem CID57102171
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1ccc(NCCC#Cc2ccco2)cc1)C(=O)O
InChIInChI=1S/C19H17NO7/c21-17(22)12-16(18(23)24)27-19(25)13-6-8-14(9-7-13)20-10-2-1-4-15-5-3-11-26-15/h3,5-9,11,16,20H,2,10,12H2,(H,21,22)(H,23,24)
InChIKeyFVJVVMYYKJTZCB-UHFFFAOYSA-N
XLogP2.22
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid?
The IUPAC name of 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid (CID 57102171) is 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid.
What is the SMILES notation for 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid?
The canonical SMILES for 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid is O=C(O)CC(OC(=O)c1ccc(NCCC#Cc2ccco2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid?
The InChIKey is FVJVVMYYKJTZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c21-17(22)12-16(18(23)24)27-19(25)13-6-8-14(9-7-13)20-10-2-1-4-15-5-3-11-26-15/h3,5-9,11,16,20H,2,10,12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid?
2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid has a molecular weight of 371.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(furan-2-yl)but-3-ynylamino]benzoyl]oxybutanedioic acid is sourced from PubChem (CID 57102171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).