N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate

C39H44Cl2N2O7 — CID 159526640

IUPACN-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate
SMILESC.CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1.COC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1
InChIInChI=1S/C19H20ClNO4.C19H20ClNO3.CH4/c1-11(2)8-12-4-7-17(22)14(9-12)18(23)21-16-6-5-13(10-15(16)20)19(24)25-3;1-11(2)8-13-4-7-18(23)15(9-13)19(24)21-17-6-5-14(12(3)22)10-16(17)20;/h4-7,9-11,22H,8H2,1-3H3,(H,21,23);4-7,9-11,23H,8H2,1-3H3,(H,21,24);1H4
InChIKeyMCLUHSVCMDMYMR-UHFFFAOYSA-N
MW723.69 g/mol
LogP9.62
Rot. Bonds10

About N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate

N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate (PubChem CID 159526640) has the molecular formula C39H44Cl2N2O7 and a molecular weight of 723.69 g/mol. Its IUPAC name is N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate.

Molecular Properties

Compound NameN-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate
PubChem CID159526640
Molecular FormulaC39H44Cl2N2O7
Molecular Weight723.69 g/mol
Exact Mass722.25
IUPAC NameN-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate
SMILESC.CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1.COC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1
InChIInChI=1S/C19H20ClNO4.C19H20ClNO3.CH4/c1-11(2)8-12-4-7-17(22)14(9-12)18(23)21-16-6-5-13(10-15(16)20)19(24)25-3;1-11(2)8-13-4-7-18(23)15(9-13)19(24)21-17-6-5-14(12(3)22)10-16(17)20;/h4-7,9-11,22H,8H2,1-3H3,(H,21,23);4-7,9-11,23H,8H2,1-3H3,(H,21,24);1H4
InChIKeyMCLUHSVCMDMYMR-UHFFFAOYSA-N
XLogP9.62
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.69
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]-3-methoxybenzoate
CID 118880305
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
N-[4-(dimethylamino)phenyl]-2-hydroxy-5-(2-methylpropyl)benzamide
CID 54045194
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoate
CID 108767153
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
ethyl 5-[(2,4-dichlorophenyl)carbamoyl]-2-hydroxybenzoate
CID 3027481
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
N-(5-acetyl-2-chlorophenyl)-4-(methoxymethyl)benzamide
CID 71969037
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate?
The IUPAC name of N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate (CID 159526640) is N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate.
What is the SMILES notation for N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate?
The canonical SMILES for N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate is C.CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1.COC(=O)c1ccc(NC(=O)c2cc(CC(C)C)ccc2O)c(Cl)c1.
What is the InChIKey of N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate?
The InChIKey is MCLUHSVCMDMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4.C19H20ClNO3.CH4/c1-11(2)8-12-4-7-17(22)14(9-12)18(23)21-16-6-5-13(10-15(16)20)19(24)25-3;1-11(2)8-13-4-7-18(23)15(9-13)19(24)21-17-6-5-14(12(3)22)10-16(17)20;/h4-7,9-11,22H,8H2,1-3H3,(H,21,23);4-7,9-11,23H,8H2,1-3H3,(H,21,24);1H4.
What are the key properties of N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate?
N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate has a molecular weight of 723.69 g/mol, XLogP of 9.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate is sourced from PubChem (CID 159526640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).