ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate

C18H15BrFNO2 — CID 118370901

IUPACethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C18H15BrFNO2/c1-2-23-18(22)9-6-13-4-3-5-16(10-13)21-12-14-7-8-15(19)11-17(14)20/h3-12H,2H2,1H3/b9-6+,21-12+
InChIKeyASILLGWTBFMBAO-XZHCKZKCSA-N
MW376.23 g/mol
LogP4.92
Rot. Bonds5

About ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate

ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 118370901) has the molecular formula C18H15BrFNO2 and a molecular weight of 376.23 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID118370901
Molecular FormulaC18H15BrFNO2
Molecular Weight376.23 g/mol
Exact Mass375.03
IUPAC Nameethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C18H15BrFNO2/c1-2-23-18(22)9-6-13-4-3-5-16(10-13)21-12-14-7-8-15(19)11-17(14)20/h3-12H,2H2,1H3/b9-6+,21-12+
InChIKeyASILLGWTBFMBAO-XZHCKZKCSA-N
XLogP4.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.92
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 ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (CID 118370901) is ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1.
What is the InChIKey of ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is ASILLGWTBFMBAO-XZHCKZKCSA-N. The full InChI is InChI=1S/C18H15BrFNO2/c1-2-23-18(22)9-6-13-4-3-5-16(10-13)21-12-14-7-8-15(19)11-17(14)20/h3-12H,2H2,1H3/b9-6+,21-12+.
What are the key properties of ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 376.23 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 118370901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).