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

C17H15BrO2 — CID 86585374

IUPACethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1-c1cccc(Br)c1
InChIInChI=1S/C17H15BrO2/c1-2-20-17(19)11-10-13-6-3-4-9-16(13)14-7-5-8-15(18)12-14/h3-12H,2H2,1H3/b11-10+
InChIKeyIVIGFFSNJDJCDI-ZHACJKMWSA-N
MW331.21 g/mol
LogP4.69
Rot. Bonds4

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

ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate (PubChem CID 86585374) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
PubChem CID86585374
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Nameethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1-c1cccc(Br)c1
InChIInChI=1S/C17H15BrO2/c1-2-20-17(19)11-10-13-6-3-4-9-16(13)14-7-5-8-15(18)12-14/h3-12H,2H2,1H3/b11-10+
InChIKeyIVIGFFSNJDJCDI-ZHACJKMWSA-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

(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
CID 87755101
CID 87755101
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-[5-hydroxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]prop-2-enoate
CID 76714369
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
CID 134890329
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate (CID 86585374) is ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1-c1cccc(Br)c1.
What is the InChIKey of ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate?
The InChIKey is IVIGFFSNJDJCDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-2-20-17(19)11-10-13-6-3-4-9-16(13)14-7-5-8-15(18)12-14/h3-12H,2H2,1H3/b11-10+.
What are the key properties of ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-(3-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-[2-(3-bromophenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 86585374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).