(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate

C17H12O4 — CID 11380464

IUPAC(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate
SMILESO=C(C#Cc1ccccc1O)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H12O4/c18-15-9-5-4-8-14(15)10-11-16(19)21-17(20)12-13-6-2-1-3-7-13/h1-9,18H,12H2
InChIKeyIMRQHBJWMHYSHT-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.06
Rot. Bonds2

About (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate

(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate (PubChem CID 11380464) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Name(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate
PubChem CID11380464
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate
SMILESO=C(C#Cc1ccccc1O)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H12O4/c18-15-9-5-4-8-14(15)10-11-16(19)21-17(20)12-13-6-2-1-3-7-13/h1-9,18H,12H2
InChIKeyIMRQHBJWMHYSHT-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
(2-phenylacetyl)oxy formate
CID 173278028
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
(2-phenylacetyl) 2-benzyl-2-hydroxy-3-phenylpropanoate
CID 88805859
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
(2-phenylacetyl) butanoate
CID 54432060
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
CID 174393592
CID 174393592
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
carbon dioxide;methyl 2-phenylacetate
CID 159198536

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate?
The IUPAC name of (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate (CID 11380464) is (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate.
What is the SMILES notation for (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate?
The canonical SMILES for (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate is O=C(C#Cc1ccccc1O)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate?
The InChIKey is IMRQHBJWMHYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-15-9-5-4-8-14(15)10-11-16(19)21-17(20)12-13-6-2-1-3-7-13/h1-9,18H,12H2.
What are the key properties of (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate?
(2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate has a molecular weight of 280.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) 3-(2-hydroxyphenyl)prop-2-ynoate is sourced from PubChem (CID 11380464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).