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

C21H14ClFN4O5 — CID 136897267

IUPACN-[(Z)-(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-MYKKPKGFSA-N
MW456.82 g/mol
LogP4.11
Rot. Bonds6

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

N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 136897267) has the molecular formula C21H14ClFN4O5 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
PubChem CID136897267
Molecular FormulaC21H14ClFN4O5
Molecular Weight456.82 g/mol
Exact Mass456.06
IUPAC NameN-[(Z)-(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-MYKKPKGFSA-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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Related Compounds

CID 135616997
CID 135616997
CID 135643321
CID 135643321
CID 135472807
CID 135472807
CID 136025067
CID 136025067
CID 135647065
CID 135647065
CID 135476483
CID 135476483
CID 3670796
CID 3670796
CID 4207116
CID 4207116
CID 135403167
CID 135403167
CID 135458755
CID 135458755
CID 135957371
CID 135957371
CID 136051857
CID 136051857

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (CID 136897267) is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(Z)-(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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is DSLLBLHBKIKEJR-MYKKPKGFSA-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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
N-[(Z)-(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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 136897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).