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

C34H28Br2F2N2O5 — CID 169424524

IUPAC4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1.COC(=O)/C=C/c1cccc(N)c1.O=Cc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO2.C10H11NO2.C7H4BrFO/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19;1-13-10(12)6-5-8-3-2-4-9(11)7-8;8-6-2-1-5(4-10)7(9)3-6/h2-11H,1H3;2-7H,11H2,1H3;1-4H/b8-5+,20-11+;6-5+;
InChIKeyCSRHNBCCYYXYTM-WZXHMKLESA-N
MW742.41 g/mol
LogP8.38
Rot. Bonds7

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

4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 169424524) has the molecular formula C34H28Br2F2N2O5 and a molecular weight of 742.41 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID169424524
Molecular FormulaC34H28Br2F2N2O5
Molecular Weight742.41 g/mol
Exact Mass740.03
IUPAC Name4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/N=C/c2ccc(Br)cc2F)c1.COC(=O)/C=C/c1cccc(N)c1.O=Cc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO2.C10H11NO2.C7H4BrFO/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19;1-13-10(12)6-5-8-3-2-4-9(11)7-8;8-6-2-1-5(4-10)7(9)3-6/h2-11H,1H3;2-7H,11H2,1H3;1-4H/b8-5+,20-11+;6-5+;
InChIKeyCSRHNBCCYYXYTM-WZXHMKLESA-N
XLogP8.38
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.41
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 118370786
ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 144922152
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
CID 59052935
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate (CID 169424524) is 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;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.COC(=O)/C=C/c1cccc(N)c1.O=Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is CSRHNBCCYYXYTM-WZXHMKLESA-N. The full InChI is InChI=1S/C17H13BrFNO2.C10H11NO2.C7H4BrFO/c1-22-17(21)8-5-12-3-2-4-15(9-12)20-11-13-6-7-14(18)10-16(13)19;1-13-10(12)6-5-8-3-2-4-9(11)7-8;8-6-2-1-5(4-10)7(9)3-6/h2-11H,1H3;2-7H,11H2,1H3;1-4H/b8-5+,20-11+;6-5+;.
What are the key properties of 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate?
4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 742.41 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobenzaldehyde;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 169424524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).