2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate

C17H15BrO2 — CID 155547327

IUPAC2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCCc1ccccc1
InChIInChI=1S/C17H15BrO2/c18-16-8-4-7-15(13-16)9-10-17(19)20-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2/b10-9+
InChIKeyRJAPTIYVAZHBLF-MDZDMXLPSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds5

About 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate

2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 155547327) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID155547327
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCCc1ccccc1
InChIInChI=1S/C17H15BrO2/c18-16-8-4-7-15(13-16)9-10-17(19)20-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2/b10-9+
InChIKeyRJAPTIYVAZHBLF-MDZDMXLPSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.25
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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Phenethyl Cinnamate
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Methyl 3-bromocinnamate, predominantly trans
CID 1482751
3-Bromobenzyl benzoate
CID 44587012
4-(4-bromophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 145986428
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CID 54582648
4-(4-bromophenyl)-3-phenyl-2H-furan-5-one
CID 145979408
Phenethyl cinnamate, (Z)-
CID 25022053
Cinnamic Acid Phenethyl Ester
CID 7659

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 155547327) is 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is RJAPTIYVAZHBLF-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15BrO2/c18-16-8-4-7-15(13-16)9-10-17(19)20-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2/b10-9+.
What are the key properties of 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate?
2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 155547327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).