methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate

C10H7BrCl2O2 — CID 86646793

IUPACmethyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H7BrCl2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+
InChIKeyWQKYNPVYJSESLM-NSCUHMNNSA-N
MW309.97 g/mol
LogP3.94
Rot. Bonds2

About methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate

methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate (PubChem CID 86646793) has the molecular formula C10H7BrCl2O2 and a molecular weight of 309.97 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
PubChem CID86646793
Molecular FormulaC10H7BrCl2O2
Molecular Weight309.97 g/mol
Exact Mass307.90
IUPAC Namemethyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H7BrCl2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+
InChIKeyWQKYNPVYJSESLM-NSCUHMNNSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.97
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate (CID 86646793) is methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate is COC(=O)/C=C/c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate?
The InChIKey is WQKYNPVYJSESLM-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H7BrCl2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate?
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate has a molecular weight of 309.97 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 86646793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).