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

C30H28N2O3 — CID 58508641

IUPACtert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cncc(-c3ccccc3)c2)c1
InChIInChI=1S/C30H28N2O3/c1-20-10-8-9-13-25(20)22-14-15-26(29(34)35-30(2,3)4)27(17-22)32-28(33)24-16-23(18-31-19-24)21-11-6-5-7-12-21/h5-19H,1-4H3,(H,32,33)
InChIKeyDGWMOJGBQQLKLE-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.93
Rot. Bonds5

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

tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 58508641) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID58508641
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Nametert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cncc(-c3ccccc3)c2)c1
InChIInChI=1S/C30H28N2O3/c1-20-10-8-9-13-25(20)22-14-15-26(29(34)35-30(2,3)4)27(17-22)32-28(33)24-16-23(18-31-19-24)21-11-6-5-7-12-21/h5-19H,1-4H3,(H,32,33)
InChIKeyDGWMOJGBQQLKLE-UHFFFAOYSA-N
XLogP6.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 58508641) is tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is Cc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cncc(-c3ccccc3)c2)c1.
What is the InChIKey of tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is DGWMOJGBQQLKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-10-8-9-13-25(20)22-14-15-26(29(34)35-30(2,3)4)27(17-22)32-28(33)24-16-23(18-31-19-24)21-11-6-5-7-12-21/h5-19H,1-4H3,(H,32,33).
What are the key properties of tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 464.57 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 58508641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).