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

C19H17BrF3N3O5 — CID 3130443

IUPACN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC
InChIInChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27)
InChIKeyNQJFHBSKWDVTEP-UHFFFAOYSA-N
MW504.26 g/mol
LogP4.48
Rot. Bonds8

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

N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3130443) has the molecular formula C19H17BrF3N3O5 and a molecular weight of 504.26 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3130443
Molecular FormulaC19H17BrF3N3O5
Molecular Weight504.26 g/mol
Exact Mass503.03
IUPAC NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC
InChIInChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27)
InChIKeyNQJFHBSKWDVTEP-UHFFFAOYSA-N
XLogP4.48
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3130443) is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NQJFHBSKWDVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27).
What are the key properties of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 504.26 g/mol, XLogP of 4.48, 8 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-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3130443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).