[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate

C17H13BrO3 — CID 139234416

IUPAC[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+
InChIKeyCTMMIFMQYADKSP-NYYWCZLTSA-N
MW345.19 g/mol
LogP4.27
Rot. Bonds4

About [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 139234416) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID139234416
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+
InChIKeyCTMMIFMQYADKSP-NYYWCZLTSA-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-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate (CID 139234416) is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is CTMMIFMQYADKSP-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+.
What are the key properties of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate 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-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 139234416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).