(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one

C26H23BrO3 — CID 70692423

IUPAC(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2OCc2ccccc2)O1
InChIInChI=1S/C26H23BrO3/c1-26(2)16-22-24(30-26)15-13-21(25(22)29-17-19-6-4-3-5-7-19)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+
InChIKeyOXOTVDDEIFKMFF-GXDHUFHOSA-N
MW463.37 g/mol
LogP6.64
Rot. Bonds6

About (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 70692423) has the molecular formula C26H23BrO3 and a molecular weight of 463.37 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID70692423
Molecular FormulaC26H23BrO3
Molecular Weight463.37 g/mol
Exact Mass462.08
IUPAC Name(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2OCc2ccccc2)O1
InChIInChI=1S/C26H23BrO3/c1-26(2)16-22-24(30-26)15-13-21(25(22)29-17-19-6-4-3-5-7-19)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+
InChIKeyOXOTVDDEIFKMFF-GXDHUFHOSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 56.64
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 (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one (CID 70692423) is (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one is CC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2OCc2ccccc2)O1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is OXOTVDDEIFKMFF-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H23BrO3/c1-26(2)16-22-24(30-26)15-13-21(25(22)29-17-19-6-4-3-5-7-19)23(28)14-10-18-8-11-20(27)12-9-18/h3-15H,16-17H2,1-2H3/b14-10+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 463.37 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 70692423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).