N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C25H21BrF3N3O5 — CID 3130444

IUPACN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H21BrF3N3O5/c1-2-36-22-10-18(20(26)13-23(22)37-15-16-6-4-3-5-7-16)14-30-31-24(33)11-17-8-9-19(25(27,28)29)12-21(17)32(34)35/h3-10,12-14H,2,11,15H2,1H3,(H,31,33)
InChIKeyOGRSMALECMCSCE-UHFFFAOYSA-N
MW580.36 g/mol
LogP6.05
Rot. Bonds10

About N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3130444) has the molecular formula C25H21BrF3N3O5 and a molecular weight of 580.36 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3130444
Molecular FormulaC25H21BrF3N3O5
Molecular Weight580.36 g/mol
Exact Mass579.06
IUPAC NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H21BrF3N3O5/c1-2-36-22-10-18(20(26)13-23(22)37-15-16-6-4-3-5-7-16)14-30-31-24(33)11-17-8-9-19(25(27,28)29)12-21(17)32(34)35/h3-10,12-14H,2,11,15H2,1H3,(H,31,33)
InChIKeyOGRSMALECMCSCE-UHFFFAOYSA-N
XLogP6.05
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.36
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 135464691
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 135521517
(2-Nitro-4-trifluoromethyl-phenyl)-acetic acid (4-allyloxy-3-bromo-5-methoxy-benzylidene)-hydrazide
CID 9594255
N'-[(E)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 9594267
2-Methoxy-4-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 9677532
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 1120315
N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 1420854
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130432
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130443
N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 1559472
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 1611910

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3130444) is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OGRSMALECMCSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF3N3O5/c1-2-36-22-10-18(20(26)13-23(22)37-15-16-6-4-3-5-7-16)14-30-31-24(33)11-17-8-9-19(25(27,28)29)12-21(17)32(34)35/h3-10,12-14H,2,11,15H2,1H3,(H,31,33).
What are the key properties of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 580.36 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3130444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).