tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate

C30H28N2O5 — CID 58508487

IUPACtert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate
SMILESCOc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2O)c1
InChIInChI=1S/C30H28N2O5/c1-30(2,3)37-29(35)23-13-11-20(22-9-5-6-10-27(22)36-4)17-25(23)32-28(34)24-16-19(12-14-26(24)33)21-8-7-15-31-18-21/h5-18,33H,1-4H3,(H,32,34)
InChIKeyXMHGOPHTTXPGGG-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate

tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate (PubChem CID 58508487) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate
PubChem CID58508487
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate
SMILESCOc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2O)c1
InChIInChI=1S/C30H28N2O5/c1-30(2,3)37-29(35)23-13-11-20(22-9-5-6-10-27(22)36-4)17-25(23)32-28(34)24-16-19(12-14-26(24)33)21-8-7-15-31-18-21/h5-18,33H,1-4H3,(H,32,34)
InChIKeyXMHGOPHTTXPGGG-UHFFFAOYSA-N
XLogP6.34
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
3-(4-hydroxyphenyl)-N-(6-methoxypyridin-3-yl)benzamide
CID 2463899
8-Fluoro-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967790
5-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46178364
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46179566
5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
2,2-Dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
CID 56950373
2,2-Dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
CID 56950511
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-3-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate?
The IUPAC name of tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate (CID 58508487) is tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate.
What is the SMILES notation for tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate?
The canonical SMILES for tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate is COc1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(NC(=O)c2cc(-c3cccnc3)ccc2O)c1.
What is the InChIKey of tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate?
The InChIKey is XMHGOPHTTXPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-30(2,3)37-29(35)23-13-11-20(22-9-5-6-10-27(22)36-4)17-25(23)32-28(34)24-16-19(12-14-26(24)33)21-8-7-15-31-18-21/h5-18,33H,1-4H3,(H,32,34).
What are the key properties of tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate?
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate has a molecular weight of 496.56 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-(2-methoxyphenyl)benzoate is sourced from PubChem (CID 58508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).