2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide

C26H26N2O5 — CID 42642077

IUPAC2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide
SMILESCOc1ccc(C#CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C2CCCCC2)cc1
InChIInChI=1S/C26H26N2O5/c1-17-23-16-20(10-13-22(23)24(29)33-28-17)27-25(30)26(31,19-6-4-3-5-7-19)15-14-18-8-11-21(32-2)12-9-18/h8-13,16,19,31H,3-7H2,1-2H3,(H,27,30)
InChIKeyXKWYGEMMVLRJPI-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.81
Rot. Bonds4

About 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide

2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide (PubChem CID 42642077) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide.

Molecular Properties

Compound Name2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide
PubChem CID42642077
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide
SMILESCOc1ccc(C#CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C2CCCCC2)cc1
InChIInChI=1S/C26H26N2O5/c1-17-23-16-20(10-13-22(23)24(29)33-28-17)27-25(30)26(31,19-6-4-3-5-7-19)15-14-18-8-11-21(32-2)12-9-18/h8-13,16,19,31H,3-7H2,1-2H3,(H,27,30)
InChIKeyXKWYGEMMVLRJPI-UHFFFAOYSA-N
XLogP3.81
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 58794014
2-(4-tert-butylphenyl)-2-hydroxy-3-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 25096671
2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide
CID 15948518
(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide
CID 173488436
2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(4-methylphenyl)-2-phenylacetamide
CID 71027221
2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
CID 25095652
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
CID 42642184
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
6-(cyclohexylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109363881
N-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511441
2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide
CID 71228561
2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11685011

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide?
The IUPAC name of 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide (CID 42642077) is 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide.
What is the SMILES notation for 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide?
The canonical SMILES for 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide is COc1ccc(C#CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide?
The InChIKey is XKWYGEMMVLRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-23-16-20(10-13-22(23)24(29)33-28-17)27-25(30)26(31,19-6-4-3-5-7-19)15-14-18-8-11-21(32-2)12-9-18/h8-13,16,19,31H,3-7H2,1-2H3,(H,27,30).
What are the key properties of 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide?
2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide has a molecular weight of 446.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide is sourced from PubChem (CID 42642077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).