3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C19H16N2O3 — CID 111476407

IUPAC3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C19H16N2O3/c1-12-6-8-13(9-7-12)15(22)10-21-11-20-17-14-4-2-3-5-16(14)24-18(17)19(21)23/h2-9,11,15,22H,10H2,1H3
InChIKeySPONQBCCRMJDST-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.18
Rot. Bonds3

About 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 111476407) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID111476407
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C19H16N2O3/c1-12-6-8-13(9-7-12)15(22)10-21-11-20-17-14-4-2-3-5-16(14)24-18(17)19(21)23/h2-9,11,15,22H,10H2,1H3
InChIKeySPONQBCCRMJDST-UHFFFAOYSA-N
XLogP3.18
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077147
3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077311
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 51331014
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
3-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077133
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 43058477
3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 33342432
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 36638707
6-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 71870144
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 111476407) is 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1ccc(C(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is SPONQBCCRMJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-12-6-8-13(9-7-12)15(22)10-21-11-20-17-14-4-2-3-5-16(14)24-18(17)19(21)23/h2-9,11,15,22H,10H2,1H3.
What are the key properties of 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 320.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 111476407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).