tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate

C38H40N2O4 — CID 67486636

IUPACtert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate
SMILESCN(c1ccc(C(=O)OC(C)(C)C)cc1)C(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H40N2O4/c1-37(2,3)29-18-12-26(13-19-29)34(40(7)31-22-16-27(17-23-31)36(42)44-38(4,5)6)35(41)39-30-20-14-25(15-21-30)33-24-28-10-8-9-11-32(28)43-33/h8-24,34H,1-7H3,(H,39,41)
InChIKeyYOFOPSWIYPWOJC-UHFFFAOYSA-N
MW588.75 g/mol
LogP9.17
Rot. Bonds7

About tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate

tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate (PubChem CID 67486636) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate
PubChem CID67486636
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Nametert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate
SMILESCN(c1ccc(C(=O)OC(C)(C)C)cc1)C(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H40N2O4/c1-37(2,3)29-18-12-26(13-19-29)34(40(7)31-22-16-27(17-23-31)36(42)44-38(4,5)6)35(41)39-30-20-14-25(15-21-30)33-24-28-10-8-9-11-32(28)43-33/h8-24,34H,1-7H3,(H,39,41)
InChIKeyYOFOPSWIYPWOJC-UHFFFAOYSA-N
XLogP9.17
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate (CID 67486636) is tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate is CN(c1ccc(C(=O)OC(C)(C)C)cc1)C(C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate?
The InChIKey is YOFOPSWIYPWOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-37(2,3)29-18-12-26(13-19-29)34(40(7)31-22-16-27(17-23-31)36(42)44-38(4,5)6)35(41)39-30-20-14-25(15-21-30)33-24-28-10-8-9-11-32(28)43-33/h8-24,34H,1-7H3,(H,39,41).
What are the key properties of tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate?
tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate has a molecular weight of 588.75 g/mol, XLogP of 9.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-(1-benzofuran-2-yl)anilino]-1-(4-tert-butylphenyl)-2-oxoethyl]-methylamino]benzoate is sourced from PubChem (CID 67486636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).