tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid

C77H65ClN6O9 — CID 160517661

IUPACtert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)ccn1.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Cl)ccn1.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C29H26N2O3.C25H18N2O3.C23H21ClN2O3/c1-29(2,3)34-28(33)24-15-14-22(20-10-6-4-7-11-20)18-25(24)31-27(32)26-19-23(16-17-30-26)21-12-8-5-9-13-21;28-24(23-16-20(13-14-26-23)18-9-5-2-6-10-18)27-22-15-19(11-12-21(22)25(29)30)17-7-3-1-4-8-17;1-23(2,3)29-22(28)18-10-9-16(15-7-5-4-6-8-15)13-19(18)26-21(27)20-14-17(24)11-12-25-20/h4-19H,1-3H3,(H,31,32);1-16H,(H,27,28)(H,29,30);4-14H,1-3H3,(H,26,27)
InChIKeyQTWBDCUYJAJGGU-UHFFFAOYSA-N
MW1253.85 g/mol
LogP17.60
Rot. Bonds14

About tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid

tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid (PubChem CID 160517661) has the molecular formula C77H65ClN6O9 and a molecular weight of 1253.85 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
PubChem CID160517661
Molecular FormulaC77H65ClN6O9
Molecular Weight1253.85 g/mol
Exact Mass1252.45
IUPAC Nametert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)ccn1.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Cl)ccn1.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C29H26N2O3.C25H18N2O3.C23H21ClN2O3/c1-29(2,3)34-28(33)24-15-14-22(20-10-6-4-7-11-20)18-25(24)31-27(32)26-19-23(16-17-30-26)21-12-8-5-9-13-21;28-24(23-16-20(13-14-26-23)18-9-5-2-6-10-18)27-22-15-19(11-12-21(22)25(29)30)17-7-3-1-4-8-17;1-23(2,3)29-22(28)18-10-9-16(15-7-5-4-6-8-15)13-19(18)26-21(27)20-14-17(24)11-12-25-20/h4-19H,1-3H3,(H,31,32);1-16H,(H,27,28)(H,29,30);4-14H,1-3H3,(H,26,27)
InChIKeyQTWBDCUYJAJGGU-UHFFFAOYSA-N
XLogP17.60
TPSA215.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.85
LogP ≤ 517.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787
tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 159182019
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 101154818
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
4-chloro-N-[2-[(4-chloropyridine-2-carbonyl)amino]phenyl]pyridine-2-carboxamide
CID 102274363
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
CID 174535068
4-chloro-N-(2-hydroxyphenyl)pyridine-2-carboxamide
CID 35852171
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid (CID 160517661) is tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ccccc2)ccn1.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Cl)ccn1.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ccccc2)ccn1.
What is the InChIKey of tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is QTWBDCUYJAJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3.C25H18N2O3.C23H21ClN2O3/c1-29(2,3)34-28(33)24-15-14-22(20-10-6-4-7-11-20)18-25(24)31-27(32)26-19-23(16-17-30-26)21-12-8-5-9-13-21;28-24(23-16-20(13-14-26-23)18-9-5-2-6-10-18)27-22-15-19(11-12-21(22)25(29)30)17-7-3-1-4-8-17;1-23(2,3)29-22(28)18-10-9-16(15-7-5-4-6-8-15)13-19(18)26-21(27)20-14-17(24)11-12-25-20/h4-19H,1-3H3,(H,31,32);1-16H,(H,27,28)(H,29,30);4-14H,1-3H3,(H,26,27).
What are the key properties of tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid?
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 1253.85 g/mol, XLogP of 17.60, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 160517661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).