(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate

C17H13BrO3 — CID 8764071

IUPAC(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C17H13BrO3/c1-12(19)13-6-9-15(10-7-13)21-17(20)11-8-14-4-2-3-5-16(14)18/h2-11H,1H3/b11-8+
InChIKeyNVERUWVLIHTTHI-DHZHZOJOSA-N
MW345.19 g/mol
LogP4.27
Rot. Bonds4

About (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate

(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8764071) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8764071
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C17H13BrO3/c1-12(19)13-6-9-15(10-7-13)21-17(20)11-8-14-4-2-3-5-16(14)18/h2-11H,1H3/b11-8+
InChIKeyNVERUWVLIHTTHI-DHZHZOJOSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 732601
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7741057
[4-(4-fluorobenzoyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2397099
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207692
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate (CID 8764071) is (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate is CC(=O)c1ccc(OC(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is NVERUWVLIHTTHI-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-12(19)13-6-9-15(10-7-13)21-17(20)11-8-14-4-2-3-5-16(14)18/h2-11H,1H3/b11-8+.
What are the key properties of (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate?
(4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 345.19 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).