2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile

C24H15N3O2 — CID 43042621

IUPAC2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C24H15N3O2/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)14-27-15-26-22-20-7-3-4-8-21(20)29-23(22)24(27)28/h1-12,15H,14H2
InChIKeyVOOJJBQRPANOAF-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.73
Rot. Bonds3

About 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile

2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile (PubChem CID 43042621) has the molecular formula C24H15N3O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile
PubChem CID43042621
Molecular FormulaC24H15N3O2
Molecular Weight377.40 g/mol
Exact Mass377.12
IUPAC Name2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C24H15N3O2/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)14-27-15-26-22-20-7-3-4-8-21(20)29-23(22)24(27)28/h1-12,15H,14H2
InChIKeyVOOJJBQRPANOAF-UHFFFAOYSA-N
XLogP4.73
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682
2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 55512712
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 46691435
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 43058473
2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile
CID 24622659
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899
3-[(2-benzyl-1,3-thiazol-4-yl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 38873758
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 33342432
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 38966786
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
CID 71920876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile (CID 43042621) is 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is VOOJJBQRPANOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)14-27-15-26-22-20-7-3-4-8-21(20)29-23(22)24(27)28/h1-12,15H,14H2.
What are the key properties of 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 43042621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).