tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate

C31H30N2O4 — CID 58508419

IUPACtert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate
SMILESCOc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2C)c1
InChIInChI=1S/C31H30N2O4/c1-20-12-13-21(23-9-8-16-32-19-23)17-26(20)29(34)33-27-18-22(24-10-6-7-11-28(24)36-5)14-15-25(27)30(35)37-31(2,3)4/h6-19H,1-5H3,(H,33,34)
InChIKeyLFFCWPPSDXCBFN-UHFFFAOYSA-N
MW494.59 g/mol
LogP6.94
Rot. Bonds6

About tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate

tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate (PubChem CID 58508419) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate
PubChem CID58508419
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Nametert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate
SMILESCOc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2C)c1
InChIInChI=1S/C31H30N2O4/c1-20-12-13-21(23-9-8-16-32-19-23)17-26(20)29(34)33-27-18-22(24-10-6-7-11-28(24)36-5)14-15-25(27)30(35)37-31(2,3)4/h6-19H,1-5H3,(H,33,34)
InChIKeyLFFCWPPSDXCBFN-UHFFFAOYSA-N
XLogP6.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.94
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-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate (CID 58508419) is tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate is COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2C)c1.
What is the InChIKey of tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate?
The InChIKey is LFFCWPPSDXCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-12-13-21(23-9-8-16-32-19-23)17-26(20)29(34)33-27-18-22(24-10-6-7-11-28(24)36-5)14-15-25(27)30(35)37-31(2,3)4/h6-19H,1-5H3,(H,33,34).
What are the key properties of tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate?
tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate has a molecular weight of 494.59 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 58508419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).