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

C22H23BrO3 — CID 6091899

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc(Br)c1O
InChIInChI=1S/C22H23BrO3/c1-26-21-14-15(13-19(23)22(21)25)7-12-20(24)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-14,16,25H,2-6H2,1H3/b12-7+
InChIKeyVIVGXPXXBDTJFK-KPKJPENVSA-N
MW415.33 g/mol
LogP6.11
Rot. Bonds5

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

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one (PubChem CID 6091899) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
PubChem CID6091899
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc(Br)c1O
InChIInChI=1S/C22H23BrO3/c1-26-21-14-15(13-19(23)22(21)25)7-12-20(24)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-14,16,25H,2-6H2,1H3/b12-7+
InChIKeyVIVGXPXXBDTJFK-KPKJPENVSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.11
H-Bond Donors ≤ 51
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-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one (CID 6091899) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The InChIKey is VIVGXPXXBDTJFK-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-26-21-14-15(13-19(23)22(21)25)7-12-20(24)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-14,16,25H,2-6H2,1H3/b12-7+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one has a molecular weight of 415.33 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6091899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).