2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C22H23BrN2O5 — CID 55516743

IUPAC2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCCCOc1ccc(OCCOC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H23BrN2O5/c1-2-11-28-17-4-6-18(7-5-17)29-12-13-30-21(26)9-10-25-15-24-20-8-3-16(23)14-19(20)22(25)27/h3-8,14-15H,2,9-13H2,1H3
InChIKeyXWQYFBSVEFLRHL-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.96
Rot. Bonds10

About 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 55516743) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID55516743
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCCCOc1ccc(OCCOC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H23BrN2O5/c1-2-11-28-17-4-6-18(7-5-17)29-12-13-30-21(26)9-10-25-15-24-20-8-3-16(23)14-19(20)22(25)27/h3-8,14-15H,2,9-13H2,1H3
InChIKeyXWQYFBSVEFLRHL-UHFFFAOYSA-N
XLogP3.96
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517319
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
5-(6-bromo-4-oxoquinazolin-3-yl)pentanehydrazide
CID 63578850
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517103
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
CID 55571699
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754
N-[3-(aminomethyl)pentan-3-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119571304
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517542
6-bromo-3-[2-(propylamino)ethyl]quinazolin-4-one
CID 62563599
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 18279610

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 55516743) is 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is CCCOc1ccc(OCCOC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is XWQYFBSVEFLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-2-11-28-17-4-6-18(7-5-17)29-12-13-30-21(26)9-10-25-15-24-20-8-3-16(23)14-19(20)22(25)27/h3-8,14-15H,2,9-13H2,1H3.
What are the key properties of 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 475.34 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 55516743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).