(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid

C10H8ClFO3 — CID 104816692

IUPAC(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
SMILESCOc1cccc(Cl)c1/C=C(/F)C(=O)O
InChIInChI=1S/C10H8ClFO3/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-5H,1H3,(H,13,14)/b8-5+
InChIKeyNTKWZPQULCHZNA-VMPITWQZSA-N
MW230.62 g/mol
LogP2.74
Rot. Bonds3

About (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid

(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid (PubChem CID 104816692) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
PubChem CID104816692
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Name(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
SMILESCOc1cccc(Cl)c1/C=C(/F)C(=O)O
InChIInChI=1S/C10H8ClFO3/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-5H,1H3,(H,13,14)/b8-5+
InChIKeyNTKWZPQULCHZNA-VMPITWQZSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.74
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

(Z)-2-fluoro-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
CID 79726038
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
CID 20508469
(Z)-2-fluoro-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid
CID 155664666
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
(Z)-3-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 83952935
1-(2-chloro-6-methoxyphenyl)-2,2-difluoropropan-1-one
CID 131187635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid (CID 104816692) is (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid is COc1cccc(Cl)c1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is NTKWZPQULCHZNA-VMPITWQZSA-N. The full InChI is InChI=1S/C10H8ClFO3/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-5H,1H3,(H,13,14)/b8-5+.
What are the key properties of (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid?
(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 230.62 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 104816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).