benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C14H11BrO3 — CID 802905

IUPACbenzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ccccc1
InChIInChI=1S/C14H11BrO3/c15-13-8-6-12(18-13)7-9-14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2/b9-7+
InChIKeyLMTSVBLXIGUTGJ-VQHVLOKHSA-N
MW307.14 g/mol
LogP3.80
Rot. Bonds4

About benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 802905) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID802905
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Namebenzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ccccc1
InChIInChI=1S/C14H11BrO3/c15-13-8-6-12(18-13)7-9-14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2/b9-7+
InChIKeyLMTSVBLXIGUTGJ-VQHVLOKHSA-N
XLogP3.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 802905) is benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is LMTSVBLXIGUTGJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H11BrO3/c15-13-8-6-12(18-13)7-9-14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2/b9-7+.
What are the key properties of benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 307.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 802905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).