tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C52H46BrN5O8 — CID 160708996

IUPACtert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H25N3O5.C23H21BrN2O3/c1-29(2,3)37-28(34)24-14-13-20(23-11-7-8-12-26(23)32(35)36)16-25(24)31-27(33)22-15-21(17-30-18-22)19-9-5-4-6-10-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-18H,1-3H3,(H,31,33);4-14H,1-3H3,(H,26,27)
InChIKeyRRPIXHFSULRUEV-UHFFFAOYSA-N
MW948.87 g/mol
LogP12.25
Rot. Bonds10

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

tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 160708996) has the molecular formula C52H46BrN5O8 and a molecular weight of 948.87 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID160708996
Molecular FormulaC52H46BrN5O8
Molecular Weight948.87 g/mol
Exact Mass947.25
IUPAC Nametert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H25N3O5.C23H21BrN2O3/c1-29(2,3)37-28(34)24-14-13-20(23-11-7-8-12-26(23)32(35)36)16-25(24)31-27(33)22-15-21(17-30-18-22)19-9-5-4-6-10-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-18H,1-3H3,(H,31,33);4-14H,1-3H3,(H,26,27)
InChIKeyRRPIXHFSULRUEV-UHFFFAOYSA-N
XLogP12.25
TPSA179.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.87
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
sodium;4-[2-[ethyl(methyl)amino]phenyl]-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;hydride
CID 173036822
tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
CID 174534925
N-(2-bromophenyl)-5-phenylpyridine-3-carboxamide
CID 99705381
sodium;hydride;4-phenyl-2-[(5-pyridin-4-ylpyridine-3-carbonyl)amino]benzoic acid
CID 173036826
tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 140539357
4-[3-(dimethylamino)phenyl]-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
CID 66990541
sodium 4-(furan-3-yl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508541
tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 67343078
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 160708996) is tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is RRPIXHFSULRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5.C23H21BrN2O3/c1-29(2,3)37-28(34)24-14-13-20(23-11-7-8-12-26(23)32(35)36)16-25(24)31-27(33)22-15-21(17-30-18-22)19-9-5-4-6-10-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-18H,1-3H3,(H,31,33);4-14H,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 948.87 g/mol, XLogP of 12.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 160708996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).