2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid

C36H35NO4 — CID 11203600

IUPAC2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(C(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H35NO4/c1-3-4-13-34-31(30-12-8-9-14-33(30)41-34)23-26-15-17-27(18-16-26)28-19-21-29(22-20-28)35(38)37(2)32(36(39)40)24-25-10-6-5-7-11-25/h5-12,14-22,32H,3-4,13,23-24H2,1-2H3,(H,39,40)
InChIKeyQVQXHODTLOOOCB-UHFFFAOYSA-N
MW545.68 g/mol
LogP7.80
Rot. Bonds11

About 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid

2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 11203600) has the molecular formula C36H35NO4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID11203600
Molecular FormulaC36H35NO4
Molecular Weight545.68 g/mol
Exact Mass545.26
IUPAC Name2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(C(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H35NO4/c1-3-4-13-34-31(30-12-8-9-14-33(30)41-34)23-26-15-17-27(18-16-26)28-19-21-29(22-20-28)35(38)37(2)32(36(39)40)24-25-10-6-5-7-11-25/h5-12,14-22,32H,3-4,13,23-24H2,1-2H3,(H,39,40)
InChIKeyQVQXHODTLOOOCB-UHFFFAOYSA-N
XLogP7.80
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid (CID 11203600) is 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid is CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(C(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is QVQXHODTLOOOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO4/c1-3-4-13-34-31(30-12-8-9-14-33(30)41-34)23-26-15-17-27(18-16-26)28-19-21-29(22-20-28)35(38)37(2)32(36(39)40)24-25-10-6-5-7-11-25/h5-12,14-22,32H,3-4,13,23-24H2,1-2H3,(H,39,40).
What are the key properties of 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid?
2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 545.68 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-butyl-1-benzofuran-3-yl)methyl]phenyl]benzoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11203600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).