ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate

C20H22O3 — CID 126969787

IUPACethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(C)cc1C=Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-3-23-20(22)14-19(21)18-12-9-15(2)13-17(18)11-10-16-7-5-4-6-8-16/h4-13,19,21H,3,14H2,1-2H3
InChIKeyBPIDWNLMYJNJCR-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.15
Rot. Bonds6

About ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate

ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate (PubChem CID 126969787) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate
PubChem CID126969787
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(C)cc1C=Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-3-23-20(22)14-19(21)18-12-9-15(2)13-17(18)11-10-16-7-5-4-6-8-16/h4-13,19,21H,3,14H2,1-2H3
InChIKeyBPIDWNLMYJNJCR-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate 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

ethyl acetate;stilbene
CID 159556390
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl carbamate;stilbene
CID 175156091
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 5-phenyl-3-triethylstannyloxypent-4-enoate
CID 71320891
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate (CID 126969787) is ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate is CCOC(=O)CC(O)c1ccc(C)cc1C=Cc1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate?
The InChIKey is BPIDWNLMYJNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-23-20(22)14-19(21)18-12-9-15(2)13-17(18)11-10-16-7-5-4-6-8-16/h4-13,19,21H,3,14H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate?
ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate has a molecular weight of 310.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate is sourced from PubChem (CID 126969787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).