methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate

C24H20O3 — CID 59595911

IUPACmethyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(C)c1
InChIInChI=1S/C24H20O3/c1-16-12-19(24(25)26-2)9-10-21(16)23-15-20-14-18(8-11-22(20)27-23)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3
InChIKeyHCDOXOLZLOFMSV-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.79
Rot. Bonds4

About methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate

methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate (PubChem CID 59595911) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate
PubChem CID59595911
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(C)c1
InChIInChI=1S/C24H20O3/c1-16-12-19(24(25)26-2)9-10-21(16)23-15-20-14-18(8-11-22(20)27-23)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3
InChIKeyHCDOXOLZLOFMSV-UHFFFAOYSA-N
XLogP5.79
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-benzyl-1-benzofuran-2-yl)-5-(hydroxymethyl)benzonitrile
CID 67092093
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270
2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile
CID 143467904
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
CID 69049051
methyl 3-(5-chloro-1-benzofuran-2-yl)benzoate
CID 172602986
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 2-methylsulfanyl-1-benzofuran-5-carboxylate
CID 168792495

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate?
The IUPAC name of methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate (CID 59595911) is methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate is COC(=O)c1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(C)c1.
What is the InChIKey of methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate?
The InChIKey is HCDOXOLZLOFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-16-12-19(24(25)26-2)9-10-21(16)23-15-20-14-18(8-11-22(20)27-23)13-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3.
What are the key properties of methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate?
methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate has a molecular weight of 356.42 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-benzyl-1-benzofuran-2-yl)-3-methylbenzoate is sourced from PubChem (CID 59595911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).