tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride

C105H100ClN7O17 — CID 157278155

IUPACtert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride
SMILESCOc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(N)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2C)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.Cl
InChIInChI=1S/C31H30N2O4.C30H28N2O5.C26H20N2O5.C18H21NO3.ClH/c1-20-13-14-22(26-11-8-9-17-32-26)18-25(20)29(34)33-27-19-21(23-10-6-7-12-28(23)36-5)15-16-24(27)30(35)37-31(2,3)4;1-30(2,3)37-29(35)22-14-12-19(21-9-5-6-11-27(21)36-4)18-25(22)32-28(34)23-17-20(13-15-26(23)33)24-10-7-8-16-31-24;1-33-24-8-3-2-6-18(24)16-9-11-19(26(31)32)22(15-16)28-25(30)20-14-17(10-12-23(20)29)21-7-4-5-13-27-21;1-18(2,3)22-17(20)14-10-9-12(11-15(14)19)13-7-5-6-8-16(13)21-4;/h6-19H,1-5H3,(H,33,34);5-18,33H,1-4H3,(H,32,34);2-15,29H,1H3,(H,28,30)(H,31,32);5-11H,19H2,1-4H3;1H
InChIKeyPYCZHTPBSUXOCP-UHFFFAOYSA-N
MW1767.44 g/mol
LogP22.68
Rot. Bonds21

About tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride

tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride (PubChem CID 157278155) has the molecular formula C105H100ClN7O17 and a molecular weight of 1767.44 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride
PubChem CID157278155
Molecular FormulaC105H100ClN7O17
Molecular Weight1767.44 g/mol
Exact Mass1765.69
IUPAC Nametert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride
SMILESCOc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(N)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2C)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.Cl
InChIInChI=1S/C31H30N2O4.C30H28N2O5.C26H20N2O5.C18H21NO3.ClH/c1-20-13-14-22(26-11-8-9-17-32-26)18-25(20)29(34)33-27-19-21(23-10-6-7-12-28(23)36-5)15-16-24(27)30(35)37-31(2,3)4;1-30(2,3)37-29(35)22-14-12-19(21-9-5-6-11-27(21)36-4)18-25(22)32-28(34)23-17-20(13-15-26(23)33)24-10-7-8-16-31-24;1-33-24-8-3-2-6-18(24)16-9-11-19(26(31)32)22(15-16)28-25(30)20-14-17(10-12-23(20)29)21-7-4-5-13-27-21;1-18(2,3)22-17(20)14-10-9-12(11-15(14)19)13-7-5-6-8-16(13)21-4;/h6-19H,1-5H3,(H,33,34);5-18,33H,1-4H3,(H,32,34);2-15,29H,1H3,(H,28,30)(H,31,32);5-11H,19H2,1-4H3;1H
InChIKeyPYCZHTPBSUXOCP-UHFFFAOYSA-N
XLogP22.68
TPSA345.57 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.44
LogP ≤ 522.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride?
The IUPAC name of tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride (CID 157278155) is tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride is COc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(N)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2C)c1.COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3ccccn3)ccc2O)c1.Cl.
What is the InChIKey of tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride?
The InChIKey is PYCZHTPBSUXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4.C30H28N2O5.C26H20N2O5.C18H21NO3.ClH/c1-20-13-14-22(26-11-8-9-17-32-26)18-25(20)29(34)33-27-19-21(23-10-6-7-12-28(23)36-5)15-16-24(27)30(35)37-31(2,3)4;1-30(2,3)37-29(35)22-14-12-19(21-9-5-6-11-27(21)36-4)18-25(22)32-28(34)23-17-20(13-15-26(23)33)24-10-7-8-16-31-24;1-33-24-8-3-2-6-18(24)16-9-11-19(26(31)32)22(15-16)28-25(30)20-14-17(10-12-23(20)29)21-7-4-5-13-27-21;1-18(2,3)22-17(20)14-10-9-12(11-15(14)19)13-7-5-6-8-16(13)21-4;/h6-19H,1-5H3,(H,33,34);5-18,33H,1-4H3,(H,32,34);2-15,29H,1H3,(H,28,30)(H,31,32);5-11H,19H2,1-4H3;1H.
What are the key properties of tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride?
tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride has a molecular weight of 1767.44 g/mol, XLogP of 22.68, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(2-methoxyphenyl)benzoate;tert-butyl 2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate;tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-2-ylbenzoyl)amino]benzoate;2-[(2-hydroxy-5-pyridin-2-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoic acid;hydrochloride is sourced from PubChem (CID 157278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).