2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate

C24H25NO5 — CID 10692771

IUPAC2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCNC1=C(C(C)=O)CC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H25NO5/c1-17(26)15-22(28)29-14-13-25-23-21(18(2)27)16-24(30-23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,25H,13-16H2,1-2H3
InChIKeyFOJYAYZMGBQWIJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.26
Rot. Bonds9

About 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate

2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate (PubChem CID 10692771) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate
PubChem CID10692771
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCNC1=C(C(C)=O)CC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C24H25NO5/c1-17(26)15-22(28)29-14-13-25-23-21(18(2)27)16-24(30-23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,25H,13-16H2,1-2H3
InChIKeyFOJYAYZMGBQWIJ-UHFFFAOYSA-N
XLogP3.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate?
The IUPAC name of 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate (CID 10692771) is 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCNC1=C(C(C)=O)CC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate?
The InChIKey is FOJYAYZMGBQWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-17(26)15-22(28)29-14-13-25-23-21(18(2)27)16-24(30-23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,25H,13-16H2,1-2H3.
What are the key properties of 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate?
2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate has a molecular weight of 407.47 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2,2-diphenyl-3H-furan-5-yl)amino]ethyl 3-oxobutanoate is sourced from PubChem (CID 10692771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).