3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide

C26H23Cl2N3O4 — CID 21483117

IUPAC3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c1-14-22(31(34)35)12-20(26(2,3)4)24(32)23(14)25(33)30-17-8-5-15(6-9-17)19(13-29)18-10-7-16(27)11-21(18)28/h5-12,19,32H,1-4H3,(H,30,33)
InChIKeyHIWNNMLXSKFQMI-UHFFFAOYSA-N
MW512.39 g/mol
LogP7.12
Rot. Bonds5

About 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide

3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide (PubChem CID 21483117) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
PubChem CID21483117
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Name3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c1-14-22(31(34)35)12-20(26(2,3)4)24(32)23(14)25(33)30-17-8-5-15(6-9-17)19(13-29)18-10-7-16(27)11-21(18)28/h5-12,19,32H,1-4H3,(H,30,33)
InChIKeyHIWNNMLXSKFQMI-UHFFFAOYSA-N
XLogP7.12
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483199
N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483197
N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide
CID 21483142
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 92951203
N-[4-[cyano-(4-methylphenyl)methyl]phenyl]-2,6-dihydroxybenzamide
CID 21483159
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483166
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46479777
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The IUPAC name of 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide (CID 21483117) is 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The canonical SMILES for 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide is Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The InChIKey is HIWNNMLXSKFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-14-22(31(34)35)12-20(26(2,3)4)24(32)23(14)25(33)30-17-8-5-15(6-9-17)19(13-29)18-10-7-16(27)11-21(18)28/h5-12,19,32H,1-4H3,(H,30,33).
What are the key properties of 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide has a molecular weight of 512.39 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide is sourced from PubChem (CID 21483117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).