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

C28H26N2O4 — CID 163967167

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C28H26N2O4/c1-2-23(31)14-11-20-7-9-22(10-8-20)19-30-26-6-4-3-5-25(26)27(33)29(28(30)34)18-17-21-12-15-24(32)16-13-21/h3-16,32H,2,17-19H2,1H3/b14-11+
InChIKeyYGVSQABUEPWICE-SDNWHVSQSA-N
MW454.53 g/mol
LogP4.15
Rot. Bonds8

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

3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 163967167) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
PubChem CID163967167
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
SMILESCCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C28H26N2O4/c1-2-23(31)14-11-20-7-9-22(10-8-20)19-30-26-6-4-3-5-25(26)27(33)29(28(30)34)18-17-21-12-15-24(32)16-13-21/h3-16,32H,2,17-19H2,1H3/b14-11+
InChIKeyYGVSQABUEPWICE-SDNWHVSQSA-N
XLogP4.15
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.15
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 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione (CID 163967167) is 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione is CCC(=O)/C=C/c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is YGVSQABUEPWICE-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-23(31)14-11-20-7-9-22(10-8-20)19-30-26-6-4-3-5-25(26)27(33)29(28(30)34)18-17-21-12-15-24(32)16-13-21/h3-16,32H,2,17-19H2,1H3/b14-11+.
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione?
3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 163967167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).