prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate

C16H11BrO3 — CID 91675597

IUPACprop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H11BrO3/c1-2-11-19-16(18)10-8-14-7-9-15(20-14)12-3-5-13(17)6-4-12/h1,3-10H,11H2/b10-8+
InChIKeyQRUTVJLCGPZIOQ-CSKARUKUSA-N
MW331.17 g/mol
LogP3.90
Rot. Bonds4

About prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate

prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate (PubChem CID 91675597) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
PubChem CID91675597
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Nameprop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H11BrO3/c1-2-11-19-16(18)10-8-14-7-9-15(20-14)12-3-5-13(17)6-4-12/h1,3-10H,11H2/b10-8+
InChIKeyQRUTVJLCGPZIOQ-CSKARUKUSA-N
XLogP3.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate (CID 91675597) is prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is QRUTVJLCGPZIOQ-CSKARUKUSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-2-11-19-16(18)10-8-14-7-9-15(20-14)12-3-5-13(17)6-4-12/h1,3-10H,11H2/b10-8+.
What are the key properties of prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate?
prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 331.17 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 91675597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).