ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate

C17H15BrO2 — CID 10544468

IUPACethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-20-17(19)12-5-13-3-6-14(7-4-13)15-8-10-16(18)11-9-15/h3-12H,2H2,1H3/b12-5+
InChIKeyIKSZMNAOKDIORP-LFYBBSHMSA-N
MW331.21 g/mol
LogP4.69
Rot. Bonds4

About ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate (PubChem CID 10544468) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
PubChem CID10544468
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Nameethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-20-17(19)12-5-13-3-6-14(7-4-13)15-8-10-16(18)11-9-15/h3-12H,2H2,1H3/b12-5+
InChIKeyIKSZMNAOKDIORP-LFYBBSHMSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(4-bromophenyl)prop-2-enoate
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ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
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CID 91684855
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
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ethyl 3-(3,4-diaminophenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate (CID 10544468) is ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate?
The InChIKey is IKSZMNAOKDIORP-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-2-20-17(19)12-5-13-3-6-14(7-4-13)15-8-10-16(18)11-9-15/h3-12H,2H2,1H3/b12-5+.
What are the key properties of ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 10544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).