6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one

C21H15BrN2O2 — CID 7488417

IUPAC6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H15BrN2O2/c22-16-10-11-19-18(12-16)21(25)24(14-23-19)13-15-6-4-5-9-20(15)26-17-7-2-1-3-8-17/h1-12,14H,13H2
InChIKeySESHJEYKYALIPX-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.00
Rot. Bonds4

About 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one

6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one (PubChem CID 7488417) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one
PubChem CID7488417
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H15BrN2O2/c22-16-10-11-19-18(12-16)21(25)24(14-23-19)13-15-6-4-5-9-20(15)26-17-7-2-1-3-8-17/h1-12,14H,13H2
InChIKeySESHJEYKYALIPX-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one
CID 38834090
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one
CID 46457990
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
CID 55923744
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 166336855

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one (CID 7488417) is 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is SESHJEYKYALIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c22-16-10-11-19-18(12-16)21(25)24(14-23-19)13-15-6-4-5-9-20(15)26-17-7-2-1-3-8-17/h1-12,14H,13H2.
What are the key properties of 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one?
6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 407.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 7488417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).