N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C23H17BrF3N3O4 — CID 5134619

IUPACN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H17BrF3N3O4/c24-19-10-16(6-9-21(19)34-14-15-4-2-1-3-5-15)13-28-29-22(31)11-17-7-8-18(23(25,26)27)12-20(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31)
InChIKeyWPRJZMOOVLINHM-UHFFFAOYSA-N
MW536.30 g/mol
LogP5.65
Rot. Bonds8

About N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 5134619) has the molecular formula C23H17BrF3N3O4 and a molecular weight of 536.30 g/mol. Its IUPAC name is N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID5134619
Molecular FormulaC23H17BrF3N3O4
Molecular Weight536.30 g/mol
Exact Mass535.04
IUPAC NameN-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H17BrF3N3O4/c24-19-10-16(6-9-21(19)34-14-15-4-2-1-3-5-15)13-28-29-22(31)11-17-7-8-18(23(25,26)27)12-20(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31)
InChIKeyWPRJZMOOVLINHM-UHFFFAOYSA-N
XLogP5.65
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 5134619) is N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WPRJZMOOVLINHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O4/c24-19-10-16(6-9-21(19)34-14-15-4-2-1-3-5-15)13-28-29-22(31)11-17-7-8-18(23(25,26)27)12-20(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31).
What are the key properties of N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 536.30 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5134619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).