2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

C29H29ClN2O5 — CID 90889727

IUPAC2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
SMILESCOc1ccccc1C(C)(C)CC(O)(Cc1ccccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C29H29ClN2O5/c1-18-22-15-20(13-14-21(22)26(33)37-32-18)31-27(34)29(35,16-19-9-5-7-11-24(19)30)17-28(2,3)23-10-6-8-12-25(23)36-4/h5-15,35H,16-17H2,1-4H3,(H,31,34)
InChIKeyHDWUADPJQHDBEQ-UHFFFAOYSA-N
MW521.01 g/mol
LogP5.44
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 90889727) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
PubChem CID90889727
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
SMILESCOc1ccccc1C(C)(C)CC(O)(Cc1ccccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C29H29ClN2O5/c1-18-22-15-20(13-14-21(22)26(33)37-32-18)31-27(34)29(35,16-19-9-5-7-11-24(19)30)17-28(2,3)23-10-6-8-12-25(23)36-4/h5-15,35H,16-17H2,1-4H3,(H,31,34)
InChIKeyHDWUADPJQHDBEQ-UHFFFAOYSA-N
XLogP5.44
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-4,4-dimethyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(4-methylphenyl)methyl]pentanamide
CID 25099242
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-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(4-methylphenyl)-2-phenylacetamide
CID 71027221
2-(4-tert-butylphenyl)-2-hydroxy-3-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 25096671
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
4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948869
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
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyphenyl)-2-methylpropanamide
CID 110438825
3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 142913774
3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11212571
2-(4-cyanophenyl)-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
CID 25095652
N-(3,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962989

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 90889727) is 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is COc1ccccc1C(C)(C)CC(O)(Cc1ccccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The InChIKey is HDWUADPJQHDBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-18-22-15-20(13-14-21(22)26(33)37-32-18)31-27(34)29(35,16-19-9-5-7-11-24(19)30)17-28(2,3)23-10-6-8-12-25(23)36-4/h5-15,35H,16-17H2,1-4H3,(H,31,34).
What are the key properties of 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide has a molecular weight of 521.01 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is sourced from PubChem (CID 90889727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).