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

C17H13BrFNO2 — CID 118370911

IUPACmethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H13BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-11H,1H3/b8-5+,20-11+
InChIKeyBTSBLEICEHQHKH-JNJFRLMHSA-N
MW362.20 g/mol
LogP4.53
Rot. Bonds4

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

methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 118370911) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID118370911
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H13BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-11H,1H3/b8-5+,20-11+
InChIKeyBTSBLEICEHQHKH-JNJFRLMHSA-N
XLogP4.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.53
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 methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (CID 118370911) is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1.
What is the InChIKey of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is BTSBLEICEHQHKH-JNJFRLMHSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h2-11H,1H3/b8-5+,20-11+.
What are the key properties of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 362.20 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 118370911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).