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

C21H14ClFN4O5 — CID 135957416

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H14ClFN4O5/c22-15-8-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-2-1-3-17(9-13)25-20(29)12-4-6-16(23)7-5-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+
InChIKeyDSLLBLHBKIKEJR-BHGWPJFGSA-N
MW456.82 g/mol
LogP4.11
Rot. Bonds6

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

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 135957416) has the molecular formula C21H14ClFN4O5 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
PubChem CID135957416
Molecular FormulaC21H14ClFN4O5
Molecular Weight456.82 g/mol
Exact Mass456.06
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H14ClFN4O5/c22-15-8-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-2-1-3-17(9-13)25-20(29)12-4-6-16(23)7-5-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+
InChIKeyDSLLBLHBKIKEJR-BHGWPJFGSA-N
XLogP4.11
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (CID 135957416) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide is O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is DSLLBLHBKIKEJR-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14ClFN4O5/c22-15-8-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-2-1-3-17(9-13)25-20(29)12-4-6-16(23)7-5-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide has a molecular weight of 456.82 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 135957416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).