(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one

C17H18O2 — CID 162677074

IUPAC(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C17H18O2/c1-2-3-5-14-7-9-15(10-8-14)17(18)12-11-16-6-4-13-19-16/h4,6-13H,2-3,5H2,1H3/b12-11+
InChIKeyDBSVGRDPWNJUBN-VAWYXSNFSA-N
MW254.33 g/mol
LogP4.52
Rot. Bonds6

About (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 162677074) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID162677074
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C17H18O2/c1-2-3-5-14-7-9-15(10-8-14)17(18)12-11-16-6-4-13-19-16/h4,6-13H,2-3,5H2,1H3/b12-11+
InChIKeyDBSVGRDPWNJUBN-VAWYXSNFSA-N
XLogP4.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one (CID 162677074) is (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one is CCCCc1ccc(C(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is DBSVGRDPWNJUBN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-3-5-14-7-9-15(10-8-14)17(18)12-11-16-6-4-13-19-16/h4,6-13H,2-3,5H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 162677074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).