ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate

C20H19BrN2O5 — CID 24562574

IUPACethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H19BrN2O5/c1-2-27-20(26)13-3-6-16(7-4-13)28-11-15(24)10-23-12-22-18-8-5-14(21)9-17(18)19(23)25/h3-9,12,15,24H,2,10-11H2,1H3
InChIKeyLFJITQUPHRLYNO-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.78
Rot. Bonds7

About ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate

ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate (PubChem CID 24562574) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
PubChem CID24562574
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Nameethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H19BrN2O5/c1-2-27-20(26)13-3-6-16(7-4-13)28-11-15(24)10-23-12-22-18-8-5-14(21)9-17(18)19(23)25/h3-9,12,15,24H,2,10-11H2,1H3
InChIKeyLFJITQUPHRLYNO-UHFFFAOYSA-N
XLogP2.78
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 41176342
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropanoate
CID 146973825
methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 113219612
2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
CID 155622567
butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 26675736
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
6-ethyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]thieno[2,3-d]pyrimidin-4-one
CID 24657952
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 52502459
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate (CID 24562574) is ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)Cn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is LFJITQUPHRLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-2-27-20(26)13-3-6-16(7-4-13)28-11-15(24)10-23-12-22-18-8-5-14(21)9-17(18)19(23)25/h3-9,12,15,24H,2,10-11H2,1H3.
What are the key properties of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate?
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 447.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 24562574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).