(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid

C12H10ClF3O3 — CID 82534886

IUPAC(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)/C=C(\CCOc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O3/c13-9-1-3-10(4-2-9)19-6-5-8(7-11(17)18)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)/b8-7+
InChIKeyKVTOGSXOEBVOFW-BQYQJAHWSA-N
MW294.66 g/mol
LogP3.68
Rot. Bonds5

About (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid

(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid (PubChem CID 82534886) has the molecular formula C12H10ClF3O3 and a molecular weight of 294.66 g/mol. Its IUPAC name is (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
PubChem CID82534886
Molecular FormulaC12H10ClF3O3
Molecular Weight294.66 g/mol
Exact Mass294.03
IUPAC Name(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)/C=C(\CCOc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O3/c13-9-1-3-10(4-2-9)19-6-5-8(7-11(17)18)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)/b8-7+
InChIKeyKVTOGSXOEBVOFW-BQYQJAHWSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 53.68
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

2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389
(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 67731438
4-(4-chlorophenoxy)-3-phenylbut-2-enoic acid
CID 66759105
2-[3-(4-chlorophenoxy)propanoylamino]acetic acid
CID 82042352
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 3054668
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-(4-chlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 108789991
5-(4-chlorophenoxy)pentanoate
CID 7037411

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid (CID 82534886) is (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid is O=C(O)/C=C(\CCOc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is KVTOGSXOEBVOFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10ClF3O3/c13-9-1-3-10(4-2-9)19-6-5-8(7-11(17)18)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)/b8-7+.
What are the key properties of (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid?
(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 294.66 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 82534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).