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

C11H13ClO3 — CID 70257337

IUPAC3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
SMILESCCOc1ccc(C=CC(=O)O)cc1.Cl
InChIInChI=1S/C11H12O3.ClH/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-8H,2H2,1H3,(H,12,13);1H
InChIKeyJACBNIOJCHTGHM-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.60
Rot. Bonds4

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

3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride (PubChem CID 70257337) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
PubChem CID70257337
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
SMILESCCOc1ccc(C=CC(=O)O)cc1.Cl
InChIInChI=1S/C11H12O3.ClH/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-8H,2H2,1H3,(H,12,13);1H
InChIKeyJACBNIOJCHTGHM-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
CID 70283324
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 141162132
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride (CID 70257337) is 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride is CCOc1ccc(C=CC(=O)O)cc1.Cl.
What is the InChIKey of 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride?
The InChIKey is JACBNIOJCHTGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.ClH/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-8H,2H2,1H3,(H,12,13);1H.
What are the key properties of 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride?
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride has a molecular weight of 228.67 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70257337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).