3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid

C20H22O5 — CID 70283324

IUPAC3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H12O3.C9H10O2/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;1-7(9(10)11)8-5-3-2-4-6-8/h3-8H,2H2,1H3,(H,12,13);2-7H,1H3,(H,10,11)
InChIKeyZEQUKWIVATUZCA-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.06
Rot. Bonds6

About 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid

3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid (PubChem CID 70283324) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
PubChem CID70283324
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H12O3.C9H10O2/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;1-7(9(10)11)8-5-3-2-4-6-8/h3-8H,2H2,1H3,(H,12,13);2-7H,1H3,(H,10,11)
InChIKeyZEQUKWIVATUZCA-UHFFFAOYSA-N
XLogP4.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
ethoxyethane;2-phenylpropanoic acid
CID 174766454
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
CID 68759731
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid (CID 70283324) is 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid is CC(C(=O)O)c1ccccc1.CCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid?
The InChIKey is ZEQUKWIVATUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C9H10O2/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;1-7(9(10)11)8-5-3-2-4-6-8/h3-8H,2H2,1H3,(H,12,13);2-7H,1H3,(H,10,11).
What are the key properties of 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid?
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid is sourced from PubChem (CID 70283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).