[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrO5 — CID 2379769

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrO5/c1-20-12-4-2-11(3-5-12)14(18)10-21-16(19)9-7-13-6-8-15(17)22-13/h2-9H,10H2,1H3/b9-7+
InChIKeyWRHRXYVRCNGTLJ-VQHVLOKHSA-N
MW365.18 g/mol
LogP3.49
Rot. Bonds6

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

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2379769) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2379769
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrO5/c1-20-12-4-2-11(3-5-12)14(18)10-21-16(19)9-7-13-6-8-15(17)22-13/h2-9H,10H2,1H3/b9-7+
InChIKeyWRHRXYVRCNGTLJ-VQHVLOKHSA-N
XLogP3.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2379769) is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is WRHRXYVRCNGTLJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-20-12-4-2-11(3-5-12)14(18)10-21-16(19)9-7-13-6-8-15(17)22-13/h2-9H,10H2,1H3/b9-7+.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 365.18 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2379769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).