(3-acetylphenyl) 3-(3-bromophenyl)propanoate

C17H15BrO3 — CID 78779771

IUPAC(3-acetylphenyl) 3-(3-bromophenyl)propanoate
SMILESCC(=O)c1cccc(OC(=O)CCc2cccc(Br)c2)c1
InChIInChI=1S/C17H15BrO3/c1-12(19)14-5-3-7-16(11-14)21-17(20)9-8-13-4-2-6-15(18)10-13/h2-7,10-11H,8-9H2,1H3
InChIKeyZIVROGFJYLSPRO-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.19
Rot. Bonds5

About (3-acetylphenyl) 3-(3-bromophenyl)propanoate

(3-acetylphenyl) 3-(3-bromophenyl)propanoate (PubChem CID 78779771) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (3-acetylphenyl) 3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Name(3-acetylphenyl) 3-(3-bromophenyl)propanoate
PubChem CID78779771
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(3-acetylphenyl) 3-(3-bromophenyl)propanoate
SMILESCC(=O)c1cccc(OC(=O)CCc2cccc(Br)c2)c1
InChIInChI=1S/C17H15BrO3/c1-12(19)14-5-3-7-16(11-14)21-17(20)9-8-13-4-2-6-15(18)10-13/h2-7,10-11H,8-9H2,1H3
InChIKeyZIVROGFJYLSPRO-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
CID 78829795
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
(3-carbamoylphenyl) 3-(3-fluorophenyl)propanoate
CID 87014056
(3-acetylphenyl) 4-thiophen-2-ylbutanoate
CID 86975484
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
CID 78790223
3-(3-bromophenyl)propanamide;ethane
CID 91218964
(3-acetylphenyl) carbonochloridate
CID 13097700

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 3-(3-bromophenyl)propanoate?
The IUPAC name of (3-acetylphenyl) 3-(3-bromophenyl)propanoate (CID 78779771) is (3-acetylphenyl) 3-(3-bromophenyl)propanoate.
What is the SMILES notation for (3-acetylphenyl) 3-(3-bromophenyl)propanoate?
The canonical SMILES for (3-acetylphenyl) 3-(3-bromophenyl)propanoate is CC(=O)c1cccc(OC(=O)CCc2cccc(Br)c2)c1.
What is the InChIKey of (3-acetylphenyl) 3-(3-bromophenyl)propanoate?
The InChIKey is ZIVROGFJYLSPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12(19)14-5-3-7-16(11-14)21-17(20)9-8-13-4-2-6-15(18)10-13/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (3-acetylphenyl) 3-(3-bromophenyl)propanoate?
(3-acetylphenyl) 3-(3-bromophenyl)propanoate has a molecular weight of 347.21 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 3-(3-bromophenyl)propanoate is sourced from PubChem (CID 78779771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).