3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid

C10H7BrF2O3 — CID 69067420

IUPAC3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
SMILESCOC(=Cc1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C10H7BrF2O3/c1-16-9(10(14)15)4-6-7(12)2-5(11)3-8(6)13/h2-4H,1H3,(H,14,15)
InChIKeyLPPXCABLNFOCGO-UHFFFAOYSA-N
MW293.06 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid

3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid (PubChem CID 69067420) has the molecular formula C10H7BrF2O3 and a molecular weight of 293.06 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
PubChem CID69067420
Molecular FormulaC10H7BrF2O3
Molecular Weight293.06 g/mol
Exact Mass291.95
IUPAC Name3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
SMILESCOC(=Cc1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C10H7BrF2O3/c1-16-9(10(14)15)4-6-7(12)2-5(11)3-8(6)13/h2-4H,1H3,(H,14,15)
InChIKeyLPPXCABLNFOCGO-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
CID 76724920
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
CID 170873440
(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
CID 159725762
4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
CID 170484611
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 15965811
(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 23119444
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid (CID 69067420) is 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid is COC(=Cc1c(F)cc(Br)cc1F)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid?
The InChIKey is LPPXCABLNFOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O3/c1-16-9(10(14)15)4-6-7(12)2-5(11)3-8(6)13/h2-4H,1H3,(H,14,15).
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid?
3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid has a molecular weight of 293.06 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 69067420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).