ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate

C19H18BrF2NO2 — CID 144922152

IUPACethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
SMILESCC.COC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrF2NO2.C2H6/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20;1-2/h2-10H,1H3;1-2H3/b5-2+,21-10+;
InChIKeyZNJMUDYVNOYOIO-GKDGBSPWSA-N
MW410.26 g/mol
LogP5.69
Rot. Bonds4

About ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate

ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate (PubChem CID 144922152) has the molecular formula C19H18BrF2NO2 and a molecular weight of 410.26 g/mol. Its IUPAC name is ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
PubChem CID144922152
Molecular FormulaC19H18BrF2NO2
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Nameethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
SMILESCC.COC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrF2NO2.C2H6/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20;1-2/h2-10H,1H3;1-2H3/b5-2+,21-10+;
InChIKeyZNJMUDYVNOYOIO-GKDGBSPWSA-N
XLogP5.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate (CID 144922152) is ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate is CC.COC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1.
What is the InChIKey of ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is ZNJMUDYVNOYOIO-GKDGBSPWSA-N. The full InChI is InChI=1S/C17H12BrF2NO2.C2H6/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20;1-2/h2-10H,1H3;1-2H3/b5-2+,21-10+;.
What are the key properties of ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 410.26 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 144922152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).