(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid

C14H14ClFO4 — CID 107902577

IUPAC(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
SMILESCCOC(=O)C(C/C=C/Cl)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H14ClFO4/c1-2-20-13(19)14(12(17)18,7-4-8-15)10-5-3-6-11(16)9-10/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b8-4+
InChIKeyIGARLQAUNLXXCQ-XBXARRHUSA-N
MW300.71 g/mol
LogP2.85
Rot. Bonds6

About (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid

(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid (PubChem CID 107902577) has the molecular formula C14H14ClFO4 and a molecular weight of 300.71 g/mol. Its IUPAC name is (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
PubChem CID107902577
Molecular FormulaC14H14ClFO4
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
SMILESCCOC(=O)C(C/C=C/Cl)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H14ClFO4/c1-2-20-13(19)14(12(17)18,7-4-8-15)10-5-3-6-11(16)9-10/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b8-4+
InChIKeyIGARLQAUNLXXCQ-XBXARRHUSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 106440924
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid?
The IUPAC name of (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid (CID 107902577) is (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid?
The canonical SMILES for (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid is CCOC(=O)C(C/C=C/Cl)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid?
The InChIKey is IGARLQAUNLXXCQ-XBXARRHUSA-N. The full InChI is InChI=1S/C14H14ClFO4/c1-2-20-13(19)14(12(17)18,7-4-8-15)10-5-3-6-11(16)9-10/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b8-4+.
What are the key properties of (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid?
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid has a molecular weight of 300.71 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid is sourced from PubChem (CID 107902577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).