3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid

C11H11ClO3 — CID 67389281

IUPAC3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)ccc(O)c1Cl
InChIInChI=1S/C11H11ClO3/c1-2-8-7(4-6-10(14)15)3-5-9(13)11(8)12/h3-6,13H,2H2,1H3,(H,14,15)
InChIKeyQDLDZENGWIJTHQ-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.71
Rot. Bonds3

About 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid

3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 67389281) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID67389281
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)ccc(O)c1Cl
InChIInChI=1S/C11H11ClO3/c1-2-8-7(4-6-10(14)15)3-5-9(13)11(8)12/h3-6,13H,2H2,1H3,(H,14,15)
InChIKeyQDLDZENGWIJTHQ-UHFFFAOYSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 10106055
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 68861862

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid (CID 67389281) is 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid is CCc1c(C=CC(=O)O)ccc(O)c1Cl.
What is the InChIKey of 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is QDLDZENGWIJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-8-7(4-6-10(14)15)3-5-9(13)11(8)12/h3-6,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid?
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67389281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).