methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate

C10H8BrClO4 — CID 70193187

IUPACmethyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C10H8BrClO4/c1-15-10(14)9(5-13)16-8-3-2-6(12)4-7(8)11/h2-5,13H,1H3/b9-5+
InChIKeyPAODBLIOJUFSKA-WEVVVXLNSA-N
MW307.53 g/mol
LogP3.05
Rot. Bonds3

About methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate

methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate (PubChem CID 70193187) has the molecular formula C10H8BrClO4 and a molecular weight of 307.53 g/mol. Its IUPAC name is methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
PubChem CID70193187
Molecular FormulaC10H8BrClO4
Molecular Weight307.53 g/mol
Exact Mass305.93
IUPAC Namemethyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C10H8BrClO4/c1-15-10(14)9(5-13)16-8-3-2-6(12)4-7(8)11/h2-5,13H,1H3/b9-5+
InChIKeyPAODBLIOJUFSKA-WEVVVXLNSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
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2-bromo-4-chloro-1-methoxybenzene
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methyl 2-(2-bromo-4-chlorophenoxy)propanoate
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methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
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2-bromo-4-chloro-1-methylperoxybenzene
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3-(2-bromo-4-chlorophenoxy)butan-2-one
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CID 88743448
3-bromo-N-(2-bromo-4-chlorophenyl)-4-methoxybenzamide
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CID 114282399

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate (CID 70193187) is methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate is COC(=O)/C(=C\O)Oc1ccc(Cl)cc1Br.
What is the InChIKey of methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate?
The InChIKey is PAODBLIOJUFSKA-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H8BrClO4/c1-15-10(14)9(5-13)16-8-3-2-6(12)4-7(8)11/h2-5,13H,1H3/b9-5+.
What are the key properties of methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate?
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate has a molecular weight of 307.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 70193187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).