2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate

C22H24N2O5 — CID 16580507

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate
SMILESCc1cc(OCCOC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1C(C)C
InChIInChI=1S/C22H24N2O5/c1-14(2)17-9-8-16(12-15(17)3)28-10-11-29-20(25)13-24-19-7-5-4-6-18(19)21(26)23-22(24)27/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26,27)
InChIKeyIVJXFJIFSKTZDV-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.74
Rot. Bonds7

About 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate

2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate (PubChem CID 16580507) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate
PubChem CID16580507
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate
SMILESCc1cc(OCCOC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1C(C)C
InChIInChI=1S/C22H24N2O5/c1-14(2)17-9-8-16(12-15(17)3)28-10-11-29-20(25)13-24-19-7-5-4-6-18(19)21(26)23-22(24)27/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26,27)
InChIKeyIVJXFJIFSKTZDV-UHFFFAOYSA-N
XLogP2.74
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate (CID 16580507) is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate is Cc1cc(OCCOC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate?
The InChIKey is IVJXFJIFSKTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)17-9-8-16(12-15(17)3)28-10-11-29-20(25)13-24-19-7-5-4-6-18(19)21(26)23-22(24)27/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26,27).
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate?
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate has a molecular weight of 396.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-(2,4-dioxoquinazolin-1-yl)acetate is sourced from PubChem (CID 16580507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).