(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid

C10H8ClFO2 — CID 170873493

IUPAC(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C10H8ClFO2/c1-6(10(13)14)4-7-5-8(12)2-3-9(7)11/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyYMDVYXGHBTXHHV-GQCTYLIASA-N
MW214.62 g/mol
LogP2.97
Rot. Bonds2

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

(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid (PubChem CID 170873493) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
PubChem CID170873493
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Name(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C10H8ClFO2/c1-6(10(13)14)4-7-5-8(12)2-3-9(7)11/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyYMDVYXGHBTXHHV-GQCTYLIASA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid (CID 170873493) is (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid?
The InChIKey is YMDVYXGHBTXHHV-GQCTYLIASA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-6(10(13)14)4-7-5-8(12)2-3-9(7)11/h2-5H,1H3,(H,13,14)/b6-4+.
What are the key properties of (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid has a molecular weight of 214.62 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).