[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate

C22H20O3 — CID 122530240

IUPAC[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C22H20O3/c1-15(2)22(24)25-14-13-18(23)21-19(16-9-5-3-6-10-16)20(21)17-11-7-4-8-12-17/h3-12,21H,1,13-14H2,2H3
InChIKeyXIUYKVQODJKDBT-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.31
Rot. Bonds7

About [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate

[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 122530240) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID122530240
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C22H20O3/c1-15(2)22(24)25-14-13-18(23)21-19(16-9-5-3-6-10-16)20(21)17-11-7-4-8-12-17/h3-12,21H,1,13-14H2,2H3
InChIKeyXIUYKVQODJKDBT-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-(4-phenylpyridin-1-ium-1-yl)oxyethyl 2-methylprop-2-enoate
CID 59705426
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2-triphenylsilylsulfanylethyl 2-methylprop-2-enoate
CID 102034522
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
6-(2-phenylphenoxy)carbonyloxyhexyl 2-methylprop-2-enoate
CID 171768489
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
3-(2-phenylphenoxy)butyl 2-methylprop-2-enoate
CID 140787377
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate (CID 122530240) is [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)C1C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is XIUYKVQODJKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-15(2)22(24)25-14-13-18(23)21-19(16-9-5-3-6-10-16)20(21)17-11-7-4-8-12-17/h3-12,21H,1,13-14H2,2H3.
What are the key properties of [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate?
[3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-diphenylcycloprop-2-en-1-yl)-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122530240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).