methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate

C10H9BrO3 — CID 12641155

IUPACmethyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c(O)c1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,12H,1H3/b5-3+
InChIKeyVFSOQXCLNBJPHF-HWKANZROSA-N
MW257.08 g/mol
LogP2.34
Rot. Bonds2

About methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate

methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate (PubChem CID 12641155) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
PubChem CID12641155
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c(O)c1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,12H,1H3/b5-3+
InChIKeyVFSOQXCLNBJPHF-HWKANZROSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate (CID 12641155) is methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Br)c(O)c1.
What is the InChIKey of methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate?
The InChIKey is VFSOQXCLNBJPHF-HWKANZROSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,12H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate?
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate has a molecular weight of 257.08 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 12641155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).