N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C20H17BrF3N3O5 — CID 3130432

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17BrF3N3O5/c1-3-6-32-19-15(21)7-12(8-17(19)31-2)11-25-26-18(28)9-13-4-5-14(20(22,23)24)10-16(13)27(29)30/h3-5,7-8,10-11H,1,6,9H2,2H3,(H,26,28)
InChIKeyBEPARTHKWJITIG-UHFFFAOYSA-N
MW516.27 g/mol
LogP4.64
Rot. Bonds9

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3130432) has the molecular formula C20H17BrF3N3O5 and a molecular weight of 516.27 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3130432
Molecular FormulaC20H17BrF3N3O5
Molecular Weight516.27 g/mol
Exact Mass515.03
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESC=CCOc1c(Br)cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17BrF3N3O5/c1-3-6-32-19-15(21)7-12(8-17(19)31-2)11-25-26-18(28)9-13-4-5-14(20(22,23)24)10-16(13)27(29)30/h3-5,7-8,10-11H,1,6,9H2,2H3,(H,26,28)
InChIKeyBEPARTHKWJITIG-UHFFFAOYSA-N
XLogP4.64
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3130432) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is C=CCOc1c(Br)cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BEPARTHKWJITIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O5/c1-3-6-32-19-15(21)7-12(8-17(19)31-2)11-25-26-18(28)9-13-4-5-14(20(22,23)24)10-16(13)27(29)30/h3-5,7-8,10-11H,1,6,9H2,2H3,(H,26,28).
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.27 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3130432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).