(4-benzoyl-2-hex-1-ynylphenyl) acetate

C21H20O3 — CID 10687166

IUPAC(4-benzoyl-2-hex-1-ynylphenyl) acetate
SMILESCCCCC#Cc1cc(C(=O)c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C21H20O3/c1-3-4-5-7-12-18-15-19(13-14-20(18)24-16(2)22)21(23)17-10-8-6-9-11-17/h6,8-11,13-15H,3-5H2,1-2H3
InChIKeyQWURBQPWYTZVTD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.38
Rot. Bonds5

About (4-benzoyl-2-hex-1-ynylphenyl) acetate

(4-benzoyl-2-hex-1-ynylphenyl) acetate (PubChem CID 10687166) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4-benzoyl-2-hex-1-ynylphenyl) acetate.

Molecular Properties

Compound Name(4-benzoyl-2-hex-1-ynylphenyl) acetate
PubChem CID10687166
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(4-benzoyl-2-hex-1-ynylphenyl) acetate
SMILESCCCCC#Cc1cc(C(=O)c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C21H20O3/c1-3-4-5-7-12-18-15-19(13-14-20(18)24-16(2)22)21(23)17-10-8-6-9-11-17/h6,8-11,13-15H,3-5H2,1-2H3
InChIKeyQWURBQPWYTZVTD-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hex-1-ynoxyphenyl) acetate
CID 10609608
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956
2-hex-1-ynylbenzoyl chloride
CID 10727684
[4-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
N-hept-2-ynylbenzamide
CID 102291976
butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-hex-1-ynylphenyl) acetate?
The IUPAC name of (4-benzoyl-2-hex-1-ynylphenyl) acetate (CID 10687166) is (4-benzoyl-2-hex-1-ynylphenyl) acetate.
What is the SMILES notation for (4-benzoyl-2-hex-1-ynylphenyl) acetate?
The canonical SMILES for (4-benzoyl-2-hex-1-ynylphenyl) acetate is CCCCC#Cc1cc(C(=O)c2ccccc2)ccc1OC(C)=O.
What is the InChIKey of (4-benzoyl-2-hex-1-ynylphenyl) acetate?
The InChIKey is QWURBQPWYTZVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-3-4-5-7-12-18-15-19(13-14-20(18)24-16(2)22)21(23)17-10-8-6-9-11-17/h6,8-11,13-15H,3-5H2,1-2H3.
What are the key properties of (4-benzoyl-2-hex-1-ynylphenyl) acetate?
(4-benzoyl-2-hex-1-ynylphenyl) acetate has a molecular weight of 320.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-hex-1-ynylphenyl) acetate is sourced from PubChem (CID 10687166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).