(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate

C52H56INO8 — CID 159703589

IUPAC(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1cc(C(=O)OC)ccc1I.CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21.COC(=O)c1ccc2c(c1)OCC2(C)Cc1ccccc1
InChIInChI=1S/C22H25NO2.C18H18O3.C12H13IO3/c1-22(15-17-8-4-2-5-9-17)16-25-20-14-18(10-11-19(20)22)21(24)23-12-6-3-7-13-23;1-18(11-13-6-4-3-5-7-13)12-21-16-10-14(17(19)20-2)8-9-15(16)18;1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;3-10H,11-12H2,1-2H3;4-6H,1,7H2,2-3H3
InChIKeyMXXUURLZNIKCRY-UHFFFAOYSA-N
MW949.92 g/mol
LogP10.60
Rot. Bonds10

About (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate

(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate (PubChem CID 159703589) has the molecular formula C52H56INO8 and a molecular weight of 949.92 g/mol. Its IUPAC name is (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Name(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate
PubChem CID159703589
Molecular FormulaC52H56INO8
Molecular Weight949.92 g/mol
Exact Mass949.31
IUPAC Name(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1cc(C(=O)OC)ccc1I.CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21.COC(=O)c1ccc2c(c1)OCC2(C)Cc1ccccc1
InChIInChI=1S/C22H25NO2.C18H18O3.C12H13IO3/c1-22(15-17-8-4-2-5-9-17)16-25-20-14-18(10-11-19(20)22)21(24)23-12-6-3-7-13-23;1-18(11-13-6-4-3-5-7-13)12-21-16-10-14(17(19)20-2)8-9-15(16)18;1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;3-10H,11-12H2,1-2H3;4-6H,1,7H2,2-3H3
InChIKeyMXXUURLZNIKCRY-UHFFFAOYSA-N
XLogP10.60
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.92
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate?
The IUPAC name of (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate (CID 159703589) is (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate?
The canonical SMILES for (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate is C=C(C)COc1cc(C(=O)OC)ccc1I.CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21.COC(=O)c1ccc2c(c1)OCC2(C)Cc1ccccc1.
What is the InChIKey of (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate?
The InChIKey is MXXUURLZNIKCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C18H18O3.C12H13IO3/c1-22(15-17-8-4-2-5-9-17)16-25-20-14-18(10-11-19(20)22)21(24)23-12-6-3-7-13-23;1-18(11-13-6-4-3-5-7-13)12-21-16-10-14(17(19)20-2)8-9-15(16)18;1-8(2)7-16-11-6-9(12(14)15-3)4-5-10(11)13/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;3-10H,11-12H2,1-2H3;4-6H,1,7H2,2-3H3.
What are the key properties of (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate?
(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate has a molecular weight of 949.92 g/mol, XLogP of 10.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 159703589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).