methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate

C11H9BrF2O3 — CID 76724920

IUPACmethyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
SMILESCOC(=O)C(=Cc1c(F)cc(Br)cc1F)OC
InChIInChI=1S/C11H9BrF2O3/c1-16-10(11(15)17-2)5-7-8(13)3-6(12)4-9(7)14/h3-5H,1-2H3
InChIKeyFHJYBEBLUXBDCH-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate

methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate (PubChem CID 76724920) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
PubChem CID76724920
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Namemethyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
SMILESCOC(=O)C(=Cc1c(F)cc(Br)cc1F)OC
InChIInChI=1S/C11H9BrF2O3/c1-16-10(11(15)17-2)5-7-8(13)3-6(12)4-9(7)14/h3-5H,1-2H3
InChIKeyFHJYBEBLUXBDCH-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
CID 69067420
4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
CID 170484611
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
CID 54517495
methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 58445343
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
CID 174815587
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
CID 177341321
CID 177341321

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate?
The IUPAC name of methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate (CID 76724920) is methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate.
What is the SMILES notation for methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate?
The canonical SMILES for methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate is COC(=O)C(=Cc1c(F)cc(Br)cc1F)OC.
What is the InChIKey of methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate?
The InChIKey is FHJYBEBLUXBDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c1-16-10(11(15)17-2)5-7-8(13)3-6(12)4-9(7)14/h3-5H,1-2H3.
What are the key properties of methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate?
methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate has a molecular weight of 307.09 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate is sourced from PubChem (CID 76724920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).