4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde

C16H11BrO — CID 178055848

IUPAC4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde
SMILESO=Cc1ccc(C#CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO/c17-16-10-8-14(9-11-16)3-1-2-13-4-6-15(12-18)7-5-13/h4-12H,3H2
InChIKeyWLWGOMAAQWHZBG-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.86
Rot. Bonds2

About 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde

4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde (PubChem CID 178055848) has the molecular formula C16H11BrO and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde
PubChem CID178055848
Molecular FormulaC16H11BrO
Molecular Weight299.17 g/mol
Exact Mass298.00
IUPAC Name4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde
SMILESO=Cc1ccc(C#CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO/c17-16-10-8-14(9-11-16)3-1-2-13-4-6-15(12-18)7-5-13/h4-12H,3H2
InChIKeyWLWGOMAAQWHZBG-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-bromobenzaldehyde);hydrate
CID 174866505
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
4-bromobenzaldehyde;nitrous acid
CID 175266489
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
CID 113384666
4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde
CID 58542273
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde?
The IUPAC name of 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde (CID 178055848) is 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde is O=Cc1ccc(C#CCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde?
The InChIKey is WLWGOMAAQWHZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO/c17-16-10-8-14(9-11-16)3-1-2-13-4-6-15(12-18)7-5-13/h4-12H,3H2.
What are the key properties of 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde?
4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde has a molecular weight of 299.17 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde is sourced from PubChem (CID 178055848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).