(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid

C9H6Cl2O3 — CID 118829196

IUPAC(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-9(13)14)8(12)4-7(6)11/h1-4,12H,(H,13,14)/b2-1+
InChIKeyCAAGMYBAUCMWHF-OWOJBTEDSA-N
MW233.05 g/mol
LogP2.80
Rot. Bonds2

About (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid

(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid (PubChem CID 118829196) has the molecular formula C9H6Cl2O3 and a molecular weight of 233.05 g/mol. Its IUPAC name is (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
PubChem CID118829196
Molecular FormulaC9H6Cl2O3
Molecular Weight233.05 g/mol
Exact Mass231.97
IUPAC Name(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-9(13)14)8(12)4-7(6)11/h1-4,12H,(H,13,14)/b2-1+
InChIKeyCAAGMYBAUCMWHF-OWOJBTEDSA-N
XLogP2.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.80
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-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-[2-chloro-3-(2,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118803820

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid (CID 118829196) is (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)c(Cl)cc1O.
What is the InChIKey of (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is CAAGMYBAUCMWHF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-9(13)14)8(12)4-7(6)11/h1-4,12H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 233.05 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 118829196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).