6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one

C23H19BrN2O3 — CID 24562567

IUPAC6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O3/c24-18-8-11-22-21(12-18)23(28)26(15-25-22)13-19(27)14-29-20-9-6-17(7-10-20)16-4-2-1-3-5-16/h1-12,15,19,27H,13-14H2
InChIKeyYSIFYZDJFUWQQQ-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.27
Rot. Bonds6

About 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one

6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one (PubChem CID 24562567) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
PubChem CID24562567
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O3/c24-18-8-11-22-21(12-18)23(28)26(15-25-22)13-19(27)14-29-20-9-6-17(7-10-20)16-4-2-1-3-5-16/h1-12,15,19,27H,13-14H2
InChIKeyYSIFYZDJFUWQQQ-UHFFFAOYSA-N
XLogP4.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one (CID 24562567) is 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1CC(O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one?
The InChIKey is YSIFYZDJFUWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c24-18-8-11-22-21(12-18)23(28)26(15-25-22)13-19(27)14-29-20-9-6-17(7-10-20)16-4-2-1-3-5-16/h1-12,15,19,27H,13-14H2.
What are the key properties of 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one?
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one has a molecular weight of 451.32 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 24562567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).