(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one

C23H19BrO4 — CID 54587733

IUPAC(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H19BrO4/c1-27-23-14-22(26)20(24)13-18(23)9-12-21(25)17-7-10-19(11-8-17)28-15-16-5-3-2-4-6-16/h2-14,26H,15H2,1H3/b12-9+
InChIKeyQKKVKPGNGAONDF-FMIVXFBMSA-N
MW439.31 g/mol
LogP5.64
Rot. Bonds7

About (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 54587733) has the molecular formula C23H19BrO4 and a molecular weight of 439.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID54587733
Molecular FormulaC23H19BrO4
Molecular Weight439.31 g/mol
Exact Mass438.05
IUPAC Name(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H19BrO4/c1-27-23-14-22(26)20(24)13-18(23)9-12-21(25)17-7-10-19(11-8-17)28-15-16-5-3-2-4-6-16/h2-14,26H,15H2,1H3/b12-9+
InChIKeyQKKVKPGNGAONDF-FMIVXFBMSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 54587733) is (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is QKKVKPGNGAONDF-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H19BrO4/c1-27-23-14-22(26)20(24)13-18(23)9-12-21(25)17-7-10-19(11-8-17)28-15-16-5-3-2-4-6-16/h2-14,26H,15H2,1H3/b12-9+.
What are the key properties of (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 439.31 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)-1-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).