(4-ethynylbenzoyl) 4-ethynylbenzoate

C18H10O3 — CID 141150660

IUPAC(4-ethynylbenzoyl) 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OC(=O)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C18H10O3/c1-3-13-5-9-15(10-6-13)17(19)21-18(20)16-11-7-14(4-2)8-12-16/h1-2,5-12H
InChIKeyYVFXGTFUSWVSLM-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.65
Rot. Bonds2

About (4-ethynylbenzoyl) 4-ethynylbenzoate

(4-ethynylbenzoyl) 4-ethynylbenzoate (PubChem CID 141150660) has the molecular formula C18H10O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is (4-ethynylbenzoyl) 4-ethynylbenzoate.

Molecular Properties

Compound Name(4-ethynylbenzoyl) 4-ethynylbenzoate
PubChem CID141150660
Molecular FormulaC18H10O3
Molecular Weight274.27 g/mol
Exact Mass274.06
IUPAC Name(4-ethynylbenzoyl) 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OC(=O)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C18H10O3/c1-3-13-5-9-15(10-6-13)17(19)21-18(20)16-11-7-14(4-2)8-12-16/h1-2,5-12H
InChIKeyYVFXGTFUSWVSLM-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-ethynylbenzoate
CID 640163
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
4-ethynylbenzoic acid;hydrochloride
CID 87425407
butyl 4-ethynylbenzoate
CID 57247768
4-ethynyl-N-methylbenzamide
CID 14596430
2-(4-ethynylphenyl)-2-oxoacetaldehyde
CID 175161680
octadecyl 4-ethynylbenzoate
CID 101180041
2-ethenoxyethyl 4-ethynylbenzoate
CID 102440001
heptyl 4-ethynylbenzoate
CID 118588387
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
2-[2-carboxy-5-(4-ethynylphenyl)benzoyl]oxycarbonyl-4-(4-ethynylphenyl)benzoic acid
CID 87528854
(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
CID 10859831

Frequently Asked Questions

What is the IUPAC name of (4-ethynylbenzoyl) 4-ethynylbenzoate?
The IUPAC name of (4-ethynylbenzoyl) 4-ethynylbenzoate (CID 141150660) is (4-ethynylbenzoyl) 4-ethynylbenzoate.
What is the SMILES notation for (4-ethynylbenzoyl) 4-ethynylbenzoate?
The canonical SMILES for (4-ethynylbenzoyl) 4-ethynylbenzoate is C#Cc1ccc(C(=O)OC(=O)c2ccc(C#C)cc2)cc1.
What is the InChIKey of (4-ethynylbenzoyl) 4-ethynylbenzoate?
The InChIKey is YVFXGTFUSWVSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O3/c1-3-13-5-9-15(10-6-13)17(19)21-18(20)16-11-7-14(4-2)8-12-16/h1-2,5-12H.
What are the key properties of (4-ethynylbenzoyl) 4-ethynylbenzoate?
(4-ethynylbenzoyl) 4-ethynylbenzoate has a molecular weight of 274.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylbenzoyl) 4-ethynylbenzoate is sourced from PubChem (CID 141150660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).