tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C29H26N2O3 — CID 58508645

IUPACtert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H26N2O3/c1-29(2,3)34-28(33)25-15-14-22(20-10-6-4-7-11-20)17-26(25)31-27(32)24-16-23(18-30-19-24)21-12-8-5-9-13-21/h4-19H,1-3H3,(H,31,32)
InChIKeyPZMVYKRPLYVCSG-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.62
Rot. Bonds5

About tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 58508645) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID58508645
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Nametert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H26N2O3/c1-29(2,3)34-28(33)25-15-14-22(20-10-6-4-7-11-20)17-26(25)31-27(32)24-16-23(18-30-19-24)21-12-8-5-9-13-21/h4-19H,1-3H3,(H,31,32)
InChIKeyPZMVYKRPLYVCSG-UHFFFAOYSA-N
XLogP6.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 58508645) is tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is PZMVYKRPLYVCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-29(2,3)34-28(33)25-15-14-22(20-10-6-4-7-11-20)17-26(25)31-27(32)24-16-23(18-30-19-24)21-12-8-5-9-13-21/h4-19H,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 450.54 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 58508645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).