4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide

C27H18Cl2N4O6 — CID 4162132

IUPAC4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C27H18Cl2N4O6/c28-18-5-11-22(24(14-18)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)23-12-6-19(29)15-25(23)33(38)39/h1-12,14-15H,13H2,(H,30,34)(H,31,35)
InChIKeyJXNLDCQQPRRJKG-UHFFFAOYSA-N
MW565.37 g/mol
LogP6.91
Rot. Bonds8

About 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide

4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide (PubChem CID 4162132) 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-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
PubChem CID4162132
Molecular FormulaC27H18Cl2N4O6
Molecular Weight565.37 g/mol
Exact Mass564.06
IUPAC Name4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C27H18Cl2N4O6/c28-18-5-11-22(24(14-18)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)23-12-6-19(29)15-25(23)33(38)39/h1-12,14-15H,13H2,(H,30,34)(H,31,35)
InChIKeyJXNLDCQQPRRJKG-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

N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
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4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
4-chloro-N-naphthalen-2-yl-2-nitrobenzamide
CID 896015
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
4-chloro-N-[4-(cyclopentylmethylamino)phenyl]-2-nitrobenzamide
CID 56533911
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide (CID 4162132) is 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide is O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide?
The InChIKey is JXNLDCQQPRRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O6/c28-18-5-11-22(24(14-18)32(36)37)26(34)30-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)31-27(35)23-12-6-19(29)15-25(23)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-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide?
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-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-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 4162132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).