2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid

C10H7BrCl2O3 — CID 107654981

IUPAC2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
SMILESC=C(COc1cc(Cl)c(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H7BrCl2O3/c1-5(10(14)15)4-16-9-3-7(12)6(11)2-8(9)13/h2-3H,1,4H2,(H,14,15)
InChIKeyUXEZJXCEYDDEMB-UHFFFAOYSA-N
MW325.97 g/mol
LogP3.78
Rot. Bonds4

About 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid

2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid (PubChem CID 107654981) has the molecular formula C10H7BrCl2O3 and a molecular weight of 325.97 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
PubChem CID107654981
Molecular FormulaC10H7BrCl2O3
Molecular Weight325.97 g/mol
Exact Mass323.90
IUPAC Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
SMILESC=C(COc1cc(Cl)c(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H7BrCl2O3/c1-5(10(14)15)4-16-9-3-7(12)6(11)2-8(9)13/h2-3H,1,4H2,(H,14,15)
InChIKeyUXEZJXCEYDDEMB-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.97
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
2-(4-bromo-2,5-dichlorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 106544771
2-(4-bromo-2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 107659402
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
2-(4-bromo-2,5-dichlorophenoxy)-1-(2,4-difluorophenyl)ethanone
CID 107659375
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
CID 166429800
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid (CID 107654981) is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid is C=C(COc1cc(Cl)c(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid?
The InChIKey is UXEZJXCEYDDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2O3/c1-5(10(14)15)4-16-9-3-7(12)6(11)2-8(9)13/h2-3H,1,4H2,(H,14,15).
What are the key properties of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid?
2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid has a molecular weight of 325.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid is sourced from PubChem (CID 107654981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).