(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one

C22H16O2 — CID 139233689

IUPAC(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C22H16O2/c1-15-6-8-16(9-7-15)10-12-20(23)22-14-19-18-5-3-2-4-17(18)11-13-21(19)24-22/h2-14H,1H3/b12-10+
InChIKeyBDFASBJBUTXGHG-ZRDIBKRKSA-N
MW312.37 g/mol
LogP5.79
Rot. Bonds3

About (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 139233689) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID139233689
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C22H16O2/c1-15-6-8-16(9-7-15)10-12-20(23)22-14-19-18-5-3-2-4-17(18)11-13-21(19)24-22/h2-14H,1H3/b12-10+
InChIKeyBDFASBJBUTXGHG-ZRDIBKRKSA-N
XLogP5.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.79
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-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one (CID 139233689) is (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cc3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is BDFASBJBUTXGHG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H16O2/c1-15-6-8-16(9-7-15)10-12-20(23)22-14-19-18-5-3-2-4-17(18)11-13-21(19)24-22/h2-14H,1H3/b12-10+.
What are the key properties of (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139233689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).