1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate

C12H11IO3 — CID 57096058

IUPAC1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
SMILESC#CC(I)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C12H11IO3/c1-2-11(13)16-12(15)8-5-9-3-6-10(14)7-4-9/h1,3-4,6-7,11,14H,5,8H2
InChIKeyBVRNYNOJZLUCBV-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.26
Rot. Bonds4

About 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate

1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate (PubChem CID 57096058) has the molecular formula C12H11IO3 and a molecular weight of 330.12 g/mol. Its IUPAC name is 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
PubChem CID57096058
Molecular FormulaC12H11IO3
Molecular Weight330.12 g/mol
Exact Mass329.98
IUPAC Name1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
SMILESC#CC(I)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C12H11IO3/c1-2-11(13)16-12(15)8-5-9-3-6-10(14)7-4-9/h1,3-4,6-7,11,14H,5,8H2
InChIKeyBVRNYNOJZLUCBV-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 137320597
diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
CID 14748412
1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
CID 163573684
trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
methyl 3-[4-(1-trimethylsilylprop-2-ynoxy)phenyl]propanoate
CID 176907474
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200460
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
cyclohexyl 3-(4-hydroxyphenyl)propanoate
CID 13086547
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730

Frequently Asked Questions

What is the IUPAC name of 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate (CID 57096058) is 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate is C#CC(I)OC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The InChIKey is BVRNYNOJZLUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-2-11(13)16-12(15)8-5-9-3-6-10(14)7-4-9/h1,3-4,6-7,11,14H,5,8H2.
What are the key properties of 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate has a molecular weight of 330.12 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57096058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).