4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C21H14Cl2N4O5 — CID 171135932

IUPAC4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14Cl2N4O5/c22-15-5-1-12(2-6-15)20(29)25-17-7-3-13(4-8-17)21(30)26-24-11-14-9-16(23)10-18(19(14)28)27(31)32/h1-11,28H,(H,25,29)(H,26,30)
InChIKeyCZSCQLKMPOACDZ-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.62
Rot. Bonds6

About 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 171135932) has the molecular formula C21H14Cl2N4O5 and a molecular weight of 473.27 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID171135932
Molecular FormulaC21H14Cl2N4O5
Molecular Weight473.27 g/mol
Exact Mass472.03
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14Cl2N4O5/c22-15-5-1-12(2-6-15)20(29)25-17-7-3-13(4-8-17)21(30)26-24-11-14-9-16(23)10-18(19(14)28)27(31)32/h1-11,28H,(H,25,29)(H,26,30)
InChIKeyCZSCQLKMPOACDZ-UHFFFAOYSA-N
XLogP4.62
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
4-tert-butyl-N-[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3365256
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 94836336
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 171135932) is 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is CZSCQLKMPOACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O5/c22-15-5-1-12(2-6-15)20(29)25-17-7-3-13(4-8-17)21(30)26-24-11-14-9-16(23)10-18(19(14)28)27(31)32/h1-11,28H,(H,25,29)(H,26,30).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 473.27 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 171135932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).