[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C17H15BrO5 — CID 7868792

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C17H15BrO5/c1-11(17(20)12-3-5-13(21-2)6-4-12)22-16(19)10-8-14-7-9-15(18)23-14/h3-11H,1-2H3/b10-8+/t11-/m1/s1
InChIKeyNABCQAOUVGHVJE-RJCSOLBVSA-N
MW379.21 g/mol
LogP3.88
Rot. Bonds6

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868792) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868792
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C17H15BrO5/c1-11(17(20)12-3-5-13(21-2)6-4-12)22-16(19)10-8-14-7-9-15(18)23-14/h3-11H,1-2H3/b10-8+/t11-/m1/s1
InChIKeyNABCQAOUVGHVJE-RJCSOLBVSA-N
XLogP3.88
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868812
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875194
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868734
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8866726
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787225
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868816
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46620405
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868792) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is NABCQAOUVGHVJE-RJCSOLBVSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-11(17(20)12-3-5-13(21-2)6-4-12)22-16(19)10-8-14-7-9-15(18)23-14/h3-11H,1-2H3/b10-8+/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 379.21 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).