N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol

C57H45Br2Cl6N5O14S — CID 157126501

IUPACN-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
SMILESCC(C)(C)c1ccc(Cc2ccc(Cl)cc2Cl)cc1.COc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-].O=C(NCc1ccccc1)c1cc(Br)cc(Br)c1O.O=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChIInChI=1S/C17H18Cl2.C14H11Br2NO2.C13H8Cl2N2O6S.C13H8Cl2N2O6/c1-17(2,3)14-7-4-12(5-8-14)10-13-6-9-15(18)11-16(13)19;15-10-6-11(13(18)12(16)7-10)14(19)17-8-9-4-2-1-3-5-9;1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20;14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h4-9,11H,10H2,1-3H3;1-7,18H,8H2,(H,17,19);2-5,18H,1H3;2-5,18-19H,1H2
InChIKeyAIOHCPLNNUACGP-UHFFFAOYSA-N
MW1428.60 g/mol
LogP18.22
Rot. Bonds14

About N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol

N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol (PubChem CID 157126501) has the molecular formula C57H45Br2Cl6N5O14S and a molecular weight of 1428.60 g/mol. Its IUPAC name is N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol.

Molecular Properties

Compound NameN-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
PubChem CID157126501
Molecular FormulaC57H45Br2Cl6N5O14S
Molecular Weight1428.60 g/mol
Exact Mass1422.92
IUPAC NameN-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
SMILESCC(C)(C)c1ccc(Cc2ccc(Cl)cc2Cl)cc1.COc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-].O=C(NCc1ccccc1)c1cc(Br)cc(Br)c1O.O=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChIInChI=1S/C17H18Cl2.C14H11Br2NO2.C13H8Cl2N2O6S.C13H8Cl2N2O6/c1-17(2,3)14-7-4-12(5-8-14)10-13-6-9-15(18)11-16(13)19;15-10-6-11(13(18)12(16)7-10)14(19)17-8-9-4-2-1-3-5-9;1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20;14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h4-9,11H,10H2,1-3H3;1-7,18H,8H2,(H,17,19);2-5,18H,1H3;2-5,18-19H,1H2
InChIKeyAIOHCPLNNUACGP-UHFFFAOYSA-N
XLogP18.22
TPSA291.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.60
LogP ≤ 518.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol with MolForge

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Related Compounds

4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
CID 51358063
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
CID 69058832
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide
CID 167363916
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
CID 111104738
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
CID 134693836
2-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495803
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The IUPAC name of N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol (CID 157126501) is N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol.
What is the SMILES notation for N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The canonical SMILES for N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol is CC(C)(C)c1ccc(Cc2ccc(Cl)cc2Cl)cc1.COc1c(Sc2cc(Cl)cc([N+](=O)[O-])c2O)cc(Cl)cc1[N+](=O)[O-].O=C(NCc1ccccc1)c1cc(Br)cc(Br)c1O.O=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O.
What is the InChIKey of N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
The InChIKey is AIOHCPLNNUACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2.C14H11Br2NO2.C13H8Cl2N2O6S.C13H8Cl2N2O6/c1-17(2,3)14-7-4-12(5-8-14)10-13-6-9-15(18)11-16(13)19;15-10-6-11(13(18)12(16)7-10)14(19)17-8-9-4-2-1-3-5-9;1-23-13-9(17(21)22)3-7(15)5-11(13)24-10-4-6(14)2-8(12(10)18)16(19)20;14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h4-9,11H,10H2,1-3H3;1-7,18H,8H2,(H,17,19);2-5,18H,1H3;2-5,18-19H,1H2.
What are the key properties of N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol?
N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol has a molecular weight of 1428.60 g/mol, XLogP of 18.22, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dibromo-2-hydroxybenzamide;1-[(4-tert-butylphenyl)methyl]-2,4-dichlorobenzene;4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrophenol;4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol is sourced from PubChem (CID 157126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).