[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C26H21FO7 — CID 172966232

IUPAC[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCC(C)=CCC(OC(=O)/C=C/C(=O)c1ccc(F)cc1)c1cc(O)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C26H21FO7/c1-14(2)3-11-22(34-23(32)12-10-18(28)15-4-6-16(27)7-5-15)17-13-21(31)24-19(29)8-9-20(30)25(24)26(17)33/h3-10,12-13,22,31,33H,11H2,1-2H3/b12-10+
InChIKeyXYCOURBAOXZTPR-ZRDIBKRKSA-N
MW464.45 g/mol
LogP4.55
Rot. Bonds7

About [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 172966232) has the molecular formula C26H21FO7 and a molecular weight of 464.45 g/mol. Its IUPAC name is [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID172966232
Molecular FormulaC26H21FO7
Molecular Weight464.45 g/mol
Exact Mass464.13
IUPAC Name[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCC(C)=CCC(OC(=O)/C=C/C(=O)c1ccc(F)cc1)c1cc(O)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C26H21FO7/c1-14(2)3-11-22(34-23(32)12-10-18(28)15-4-6-16(27)7-5-15)17-13-21(31)24-19(29)8-9-20(30)25(24)26(17)33/h3-10,12-13,22,31,33H,11H2,1-2H3/b12-10+
InChIKeyXYCOURBAOXZTPR-ZRDIBKRKSA-N
XLogP4.55
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 172966232) is [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is CC(C)=CCC(OC(=O)/C=C/C(=O)c1ccc(F)cc1)c1cc(O)c2c(c1O)C(=O)C=CC2=O.
What is the InChIKey of [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is XYCOURBAOXZTPR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H21FO7/c1-14(2)3-11-22(34-23(32)12-10-18(28)15-4-6-16(27)7-5-15)17-13-21(31)24-19(29)8-9-20(30)25(24)26(17)33/h3-10,12-13,22,31,33H,11H2,1-2H3/b12-10+.
What are the key properties of [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
[1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 464.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 172966232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).