[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate

C32H25NO6 — CID 19057224

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C32H25NO6/c34-29(14-12-26-5-3-17-38-26)21-7-10-25(11-8-21)33-31(36)15-16-32(37)39-20-30(35)23-9-13-28-24(19-23)18-22-4-1-2-6-27(22)28/h1-14,17,19H,15-16,18,20H2,(H,33,36)/b14-12+
InChIKeyWCEOPJQLXBGLOU-WYMLVPIESA-N
MW519.55 g/mol
LogP5.89
Rot. Bonds10

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate (PubChem CID 19057224) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate
PubChem CID19057224
Molecular FormulaC32H25NO6
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C32H25NO6/c34-29(14-12-26-5-3-17-38-26)21-7-10-25(11-8-21)33-31(36)15-16-32(37)39-20-30(35)23-9-13-28-24(19-23)18-22-4-1-2-6-27(22)28/h1-14,17,19H,15-16,18,20H2,(H,33,36)/b14-12+
InChIKeyWCEOPJQLXBGLOU-WYMLVPIESA-N
XLogP5.89
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate (CID 19057224) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccc(C(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate?
The InChIKey is WCEOPJQLXBGLOU-WYMLVPIESA-N. The full InChI is InChI=1S/C32H25NO6/c34-29(14-12-26-5-3-17-38-26)21-7-10-25(11-8-21)33-31(36)15-16-32(37)39-20-30(35)23-9-13-28-24(19-23)18-22-4-1-2-6-27(22)28/h1-14,17,19H,15-16,18,20H2,(H,33,36)/b14-12+.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate has a molecular weight of 519.55 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 19057224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).