4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide

C27H18Cl2N4O6 — CID 3385354

IUPAC4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C27H18Cl2N4O6/c28-22-11-5-18(14-24(22)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)19-6-12-23(29)25(15-19)33(38)39/h1-12,14-15H,13H2,(H,30,34)(H,31,35)
InChIKeyMHWNUINYRJYZEM-UHFFFAOYSA-N
MW565.37 g/mol
LogP6.91
Rot. Bonds8

About 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide

4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide (PubChem CID 3385354) has the molecular formula C27H18Cl2N4O6 and a molecular weight of 565.37 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
PubChem CID3385354
Molecular FormulaC27H18Cl2N4O6
Molecular Weight565.37 g/mol
Exact Mass564.06
IUPAC Name4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C27H18Cl2N4O6/c28-22-11-5-18(14-24(22)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)19-6-12-23(29)25(15-19)33(38)39/h1-12,14-15H,13H2,(H,30,34)(H,31,35)
InChIKeyMHWNUINYRJYZEM-UHFFFAOYSA-N
XLogP6.91
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-(aminomethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43708452
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-N-[3-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 60630033
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide (CID 3385354) is 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The InChIKey is MHWNUINYRJYZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O6/c28-22-11-5-18(14-24(22)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)19-6-12-23(29)25(15-19)33(38)39/h1-12,14-15H,13H2,(H,30,34)(H,31,35).
What are the key properties of 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide has a molecular weight of 565.37 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3385354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).