(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid

C10H8ClFO3 — CID 170873526

IUPAC(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)cc(Cl)c1O)C(=O)O
InChIInChI=1S/C10H8ClFO3/c1-5(10(14)15)2-6-3-7(12)4-8(11)9(6)13/h2-4,13H,1H3,(H,14,15)/b5-2+
InChIKeyCFVRHJWQJUZSLX-GORDUTHDSA-N
MW230.62 g/mol
LogP2.67
Rot. Bonds2

About (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873526) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873526
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Name(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)cc(Cl)c1O)C(=O)O
InChIInChI=1S/C10H8ClFO3/c1-5(10(14)15)2-6-3-7(12)4-8(11)9(6)13/h2-4,13H,1H3,(H,14,15)/b5-2+
InChIKeyCFVRHJWQJUZSLX-GORDUTHDSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.67
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-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
2-chloro-4-fluoro-6-methanimidoylphenol
CID 137299658
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
CID 170873440
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822
2-[(E)-3-aminoprop-1-enyl]-6-chloro-4-fluorophenol
CID 117290378
(E)-3-[4,5-difluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873401
2-chloro-4-fluoro-6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801393
(E)-3-(2,4-dihydroxyphenyl)-2-methylprop-2-enoic acid
CID 18785337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid (CID 170873526) is (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid is C/C(=C\c1cc(F)cc(Cl)c1O)C(=O)O.
What is the InChIKey of (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is CFVRHJWQJUZSLX-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8ClFO3/c1-5(10(14)15)2-6-3-7(12)4-8(11)9(6)13/h2-4,13H,1H3,(H,14,15)/b5-2+.
What are the key properties of (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 230.62 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).