ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate

C20H19FO3 — CID 138974397

IUPACethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C20H19FO3/c1-3-17(14-9-6-5-7-10-14)18(20(23)24-4-2)19(22)15-11-8-12-16(21)13-15/h3,5-13,17-18H,1,4H2,2H3/t17-,18+/m0/s1
InChIKeyWKAGIJORPBJGRQ-ZWKOTPCHSA-N
MW326.37 g/mol
LogP4.16
Rot. Bonds7

About ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate

ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate (PubChem CID 138974397) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate
PubChem CID138974397
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Nameethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C20H19FO3/c1-3-17(14-9-6-5-7-10-14)18(20(23)24-4-2)19(22)15-11-8-12-16(21)13-15/h3,5-13,17-18H,1,4H2,2H3/t17-,18+/m0/s1
InChIKeyWKAGIJORPBJGRQ-ZWKOTPCHSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
Ethyl 2-benzoylprop-2-enoate
CID 11106461
Ethyl acetylphenylacetate
CID 95389
Ethyl diphenylacetate
CID 226748
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
Ethyl 2-benzoylbutanoate
CID 319779
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate?
The IUPAC name of ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate (CID 138974397) is ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate.
What is the SMILES notation for ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate?
The canonical SMILES for ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate?
The InChIKey is WKAGIJORPBJGRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19FO3/c1-3-17(14-9-6-5-7-10-14)18(20(23)24-4-2)19(22)15-11-8-12-16(21)13-15/h3,5-13,17-18H,1,4H2,2H3/t17-,18+/m0/s1.
What are the key properties of ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate?
ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate has a molecular weight of 326.37 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 138974397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).