ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate

C12H13BrO3 — CID 131868954

IUPACethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)cc1OC
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)7-5-9-4-6-10(13)8-11(9)15-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyAWVQTPILOSKYHM-FNORWQNLSA-N
MW285.14 g/mol
LogP3.03
Rot. Bonds4

About ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 131868954) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID131868954
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)cc1OC
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)7-5-9-4-6-10(13)8-11(9)15-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyAWVQTPILOSKYHM-FNORWQNLSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate (CID 131868954) is ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Br)cc1OC.
What is the InChIKey of ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is AWVQTPILOSKYHM-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(14)7-5-9-4-6-10(13)8-11(9)15-2/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 131868954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).