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

C17H12BrF2NO2 — CID 118370786

IUPACmethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrF2NO2/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/h2-10H,1H3/b5-2+,21-10+
InChIKeyOIKKSEDCJNHJQW-ONQLAFMRSA-N
MW380.19 g/mol
LogP4.66
Rot. Bonds4

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

methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate (PubChem CID 118370786) has the molecular formula C17H12BrF2NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
PubChem CID118370786
Molecular FormulaC17H12BrF2NO2
Molecular Weight380.19 g/mol
Exact Mass379.00
IUPAC Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrF2NO2/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/h2-10H,1H3/b5-2+,21-10+
InChIKeyOIKKSEDCJNHJQW-ONQLAFMRSA-N
XLogP4.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.66
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'}

Analyze methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 144922152
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
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
CID 59052935
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate (CID 118370786) is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(/N=C/c2ccc(Br)cc2F)c1.
What is the InChIKey of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is OIKKSEDCJNHJQW-ONQLAFMRSA-N. The full InChI is InChI=1S/C17H12BrF2NO2/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/h2-10H,1H3/b5-2+,21-10+.
What are the key properties of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 380.19 g/mol, XLogP of 4.66, 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]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 118370786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).