[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate

C20H24O7 — CID 175537717

IUPAC[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCC(C=Cc1ccccc1)(OCCO)OC(=O)CC(C)=O
InChIInChI=1S/C20H24O7/c1-15(2)19(24)25-14-20(26-12-11-21,27-18(23)13-16(3)22)10-9-17-7-5-4-6-8-17/h4-10,21H,1,11-14H2,2-3H3
InChIKeyPKCPIULAICSMLH-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.05
Rot. Bonds11

About [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate

[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate (PubChem CID 175537717) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate
PubChem CID175537717
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCC(C=Cc1ccccc1)(OCCO)OC(=O)CC(C)=O
InChIInChI=1S/C20H24O7/c1-15(2)19(24)25-14-20(26-12-11-21,27-18(23)13-16(3)22)10-9-17-7-5-4-6-8-17/h4-10,21H,1,11-14H2,2-3H3
InChIKeyPKCPIULAICSMLH-UHFFFAOYSA-N
XLogP2.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 69011239
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate?
The IUPAC name of [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate (CID 175537717) is [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate.
What is the SMILES notation for [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate?
The canonical SMILES for [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate is C=C(C)C(=O)OCC(C=Cc1ccccc1)(OCCO)OC(=O)CC(C)=O.
What is the InChIKey of [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate?
The InChIKey is PKCPIULAICSMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-15(2)19(24)25-14-20(26-12-11-21,27-18(23)13-16(3)22)10-9-17-7-5-4-6-8-17/h4-10,21H,1,11-14H2,2-3H3.
What are the key properties of [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate?
[2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate has a molecular weight of 376.41 g/mol, XLogP of 2.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethoxy)-1-(2-methylprop-2-enoyloxy)-4-phenylbut-3-en-2-yl] 3-oxobutanoate is sourced from PubChem (CID 175537717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).