N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C27H19BrF3N3O4 — CID 3331219

IUPACN-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C27H19BrF3N3O4/c28-23-12-17(8-11-25(23)38-16-20-6-3-5-18-4-1-2-7-22(18)20)15-32-33-26(35)13-19-9-10-21(27(29,30)31)14-24(19)34(36)37/h1-12,14-15H,13,16H2,(H,33,35)
InChIKeyBPQDOGVOQMEROH-UHFFFAOYSA-N
MW586.36 g/mol
LogP6.80
Rot. Bonds8

About N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3331219) has the molecular formula C27H19BrF3N3O4 and a molecular weight of 586.36 g/mol. Its IUPAC name is N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3331219
Molecular FormulaC27H19BrF3N3O4
Molecular Weight586.36 g/mol
Exact Mass585.05
IUPAC NameN-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C27H19BrF3N3O4/c28-23-12-17(8-11-25(23)38-16-20-6-3-5-18-4-1-2-7-22(18)20)15-32-33-26(35)13-19-9-10-21(27(29,30)31)14-24(19)34(36)37/h1-12,14-15H,13,16H2,(H,33,35)
InChIKeyBPQDOGVOQMEROH-UHFFFAOYSA-N
XLogP6.80
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.36
LogP ≤ 56.80
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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3331219) is N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BPQDOGVOQMEROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3N3O4/c28-23-12-17(8-11-25(23)38-16-20-6-3-5-18-4-1-2-7-22(18)20)15-32-33-26(35)13-19-9-10-21(27(29,30)31)14-24(19)34(36)37/h1-12,14-15H,13,16H2,(H,33,35).
What are the key properties of N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 586.36 g/mol, XLogP of 6.80, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3331219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).