[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C19H19BrO4 — CID 7875142

IUPAC[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C19H19BrO4/c1-3-13(2)14-4-6-15(7-5-14)17(21)12-23-19(22)11-9-16-8-10-18(20)24-16/h4-11,13H,3,12H2,1-2H3/b11-9+/t13-/m1/s1
InChIKeyGRZHEHDNFFFHNO-YGNAEDSMSA-N
MW391.26 g/mol
LogP4.99
Rot. Bonds7

About [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7875142) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7875142
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C19H19BrO4/c1-3-13(2)14-4-6-15(7-5-14)17(21)12-23-19(22)11-9-16-8-10-18(20)24-16/h4-11,13H,3,12H2,1-2H3/b11-9+/t13-/m1/s1
InChIKeyGRZHEHDNFFFHNO-YGNAEDSMSA-N
XLogP4.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.99
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

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663429
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019134
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313473
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716534
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7875142) is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CC[C@@H](C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is GRZHEHDNFFFHNO-YGNAEDSMSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-3-13(2)14-4-6-15(7-5-14)17(21)12-23-19(22)11-9-16-8-10-18(20)24-16/h4-11,13H,3,12H2,1-2H3/b11-9+/t13-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 391.26 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7875142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).