[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

C18H18O4 — CID 7852243

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C18H18O4/c1-12-6-7-13(2)16(11-12)18(20)14(3)22-17(19)9-8-15-5-4-10-21-15/h4-11,14H,1-3H3/b9-8+/t14-/m0/s1
InChIKeyVSQAEGNKWNIQAR-VFNNOXKTSA-N
MW298.34 g/mol
LogP3.72
Rot. Bonds5

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852243) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852243
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C18H18O4/c1-12-6-7-13(2)16(11-12)18(20)14(3)22-17(19)9-8-15-5-4-10-21-15/h4-11,14H,1-3H3/b9-8+/t14-/m0/s1
InChIKeyVSQAEGNKWNIQAR-VFNNOXKTSA-N
XLogP3.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506506
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852318
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852272
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852294
(1,3-dioxo-1,3-diphenylpropan-2-yl) (Z)-3-(furan-2-yl)prop-2-enoate
CID 2423576
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 42972929
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852243) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VSQAEGNKWNIQAR-VFNNOXKTSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-6-7-13(2)16(11-12)18(20)14(3)22-17(19)9-8-15-5-4-10-21-15/h4-11,14H,1-3H3/b9-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).