N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

C21H16FN3O4 — CID 135419954

IUPACN-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H16FN3O4/c22-18-7-2-1-6-17(18)21(29)24-15-5-3-4-13(10-15)20(28)25-23-12-14-8-9-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12+
InChIKeyGQJAVVCQVWAPLH-FSJBWODESA-N
MW393.37 g/mol
LogP3.25
Rot. Bonds5

About N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 135419954) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID135419954
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC NameN-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H16FN3O4/c22-18-7-2-1-6-17(18)21(29)24-15-5-3-4-13(10-15)20(28)25-23-12-14-8-9-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12+
InChIKeyGQJAVVCQVWAPLH-FSJBWODESA-N
XLogP3.25
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (CID 135419954) is N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is O=C(N/N=C/c1ccc(O)cc1O)c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is GQJAVVCQVWAPLH-FSJBWODESA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-18-7-2-1-6-17(18)21(29)24-15-5-3-4-13(10-15)20(28)25-23-12-14-8-9-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12+.
What are the key properties of N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 393.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 135419954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).