7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione

C28H24F2N2O3 — CID 163995259

IUPAC7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C28H24F2N2O3/c1-2-24(33)13-9-19-3-5-21(6-4-19)18-32-26-17-23(30)12-14-25(26)27(34)31(28(32)35)16-15-20-7-10-22(29)11-8-20/h3-14,17H,2,15-16,18H2,1H3/b13-9+
InChIKeyVQTPGZNDUJYGSC-UKTHLTGXSA-N
MW474.51 g/mol
LogP4.72
Rot. Bonds8

About 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione

7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 163995259) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
PubChem CID163995259
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C28H24F2N2O3/c1-2-24(33)13-9-19-3-5-21(6-4-19)18-32-26-17-23(30)12-14-25(26)27(34)31(28(32)35)16-15-20-7-10-22(29)11-8-20/h3-14,17H,2,15-16,18H2,1H3/b13-9+
InChIKeyVQTPGZNDUJYGSC-UKTHLTGXSA-N
XLogP4.72
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione (CID 163995259) is 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione is CCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is VQTPGZNDUJYGSC-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-2-24(33)13-9-19-3-5-21(6-4-19)18-32-26-17-23(30)12-14-25(26)27(34)31(28(32)35)16-15-20-7-10-22(29)11-8-20/h3-14,17H,2,15-16,18H2,1H3/b13-9+.
What are the key properties of 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 474.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 163995259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).