N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide

C40H38N2O5S — CID 161170935

IUPACN-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2cc1O.CSc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIInChI=1S/C22H23NO3.C18H15NO2S/c1-22(2,3)16-9-10-20(26-4)18(13-16)23-21(25)17-11-14-7-5-6-8-15(14)12-19(17)24;1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h5-13,24H,1-4H3,(H,23,25);2-11,20H,1H3,(H,19,21)
InChIKeyURDXXLXUTURELB-UHFFFAOYSA-N
MW658.82 g/mol
LogP9.62
Rot. Bonds6

About N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide

N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide (PubChem CID 161170935) has the molecular formula C40H38N2O5S and a molecular weight of 658.82 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide
PubChem CID161170935
Molecular FormulaC40H38N2O5S
Molecular Weight658.82 g/mol
Exact Mass658.25
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2cc1O.CSc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIInChI=1S/C22H23NO3.C18H15NO2S/c1-22(2,3)16-9-10-20(26-4)18(13-16)23-21(25)17-11-14-7-5-6-8-15(14)12-19(17)24;1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h5-13,24H,1-4H3,(H,23,25);2-11,20H,1H3,(H,19,21)
InChIKeyURDXXLXUTURELB-UHFFFAOYSA-N
XLogP9.62
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 20604815
3-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 20604816
N-(5-tert-butyl-2-methoxyphenyl)-2-fluorobenzamide
CID 2086520
3-hydroxy-N-[4-(methylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 25469011
CID 90477654
CID 90477654
sodium 3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 21118656
N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628595
N-(5-tert-butyl-2-methoxyphenyl)-7-chloro-1-benzothiophene-2-carboxamide
CID 11740094
N-(5-tert-butyl-2-methoxyphenyl)-3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzamide
CID 16546421
3-acetamido-N-(5-tert-butyl-2-methoxyphenyl)benzamide
CID 167854424
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dimethoxybenzamide
CID 134008779
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide (CID 161170935) is N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2cc1O.CSc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide?
The InChIKey is URDXXLXUTURELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C18H15NO2S/c1-22(2,3)16-9-10-20(26-4)18(13-16)23-21(25)17-11-14-7-5-6-8-15(14)12-19(17)24;1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h5-13,24H,1-4H3,(H,23,25);2-11,20H,1H3,(H,19,21).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide?
N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide has a molecular weight of 658.82 g/mol, XLogP of 9.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;3-hydroxy-N-(4-methylsulfanylphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 161170935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).