[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C20H19FO3 — CID 7786033

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cccc(F)c2)cc1C
InChIInChI=1S/C20H19FO3/c1-13-7-9-17(11-14(13)2)20(23)15(3)24-19(22)10-8-16-5-4-6-18(21)12-16/h4-12,15H,1-3H3/b10-8+/t15-/m1/s1
InChIKeyBMZGUEUIEZPTLB-TUPIDYKKSA-N
MW326.37 g/mol
LogP4.27
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7786033) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7786033
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cccc(F)c2)cc1C
InChIInChI=1S/C20H19FO3/c1-13-7-9-17(11-14(13)2)20(23)15(3)24-19(22)10-8-16-5-4-6-18(21)12-16/h4-12,15H,1-3H3/b10-8+/t15-/m1/s1
InChIKeyBMZGUEUIEZPTLB-TUPIDYKKSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8650627
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787225
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7786033) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cccc(F)c2)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is BMZGUEUIEZPTLB-TUPIDYKKSA-N. The full InChI is InChI=1S/C20H19FO3/c1-13-7-9-17(11-14(13)2)20(23)15(3)24-19(22)10-8-16-5-4-6-18(21)12-16/h4-12,15H,1-3H3/b10-8+/t15-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 326.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7786033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).