N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide

C22H17BrFN3O3 — CID 23107782

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1Br
InChIInChI=1S/C22H17BrFN3O3/c1-30-20-10-9-14(11-18(20)23)13-25-27-22(29)17-7-2-3-8-19(17)26-21(28)15-5-4-6-16(24)12-15/h2-13H,1H3,(H,26,28)(H,27,29)/b25-13+
InChIKeyHHYZCZMACKEIJY-DHRITJCHSA-N
MW470.30 g/mol
LogP4.61
Rot. Bonds6

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide (PubChem CID 23107782) has the molecular formula C22H17BrFN3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide
PubChem CID23107782
Molecular FormulaC22H17BrFN3O3
Molecular Weight470.30 g/mol
Exact Mass469.04
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1Br
InChIInChI=1S/C22H17BrFN3O3/c1-30-20-10-9-14(11-18(20)23)13-25-27-22(29)17-7-2-3-8-19(17)26-21(28)15-5-4-6-16(24)12-15/h2-13H,1H3,(H,26,28)(H,27,29)/b25-13+
InChIKeyHHYZCZMACKEIJY-DHRITJCHSA-N
XLogP4.61
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide (CID 23107782) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide?
The InChIKey is HHYZCZMACKEIJY-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrFN3O3/c1-30-20-10-9-14(11-18(20)23)13-25-27-22(29)17-7-2-3-8-19(17)26-21(28)15-5-4-6-16(24)12-15/h2-13H,1H3,(H,26,28)(H,27,29)/b25-13+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide has a molecular weight of 470.30 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 23107782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).