(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one

C21H23BrO4 — CID 86573705

IUPAC(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one
SMILESCOc1ccc(CCCCC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1O
InChIInChI=1S/C21H23BrO4/c1-25-20-11-8-16(13-18(20)22)7-10-17(23)6-4-3-5-15-9-12-21(26-2)19(24)14-15/h7-14,24H,3-6H2,1-2H3/b10-7+
InChIKeyLRTFQYKXUSXZPC-JXMROGBWSA-N
MW419.32 g/mol
LogP5.17
Rot. Bonds9

About (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one

(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one (PubChem CID 86573705) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one
PubChem CID86573705
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one
SMILESCOc1ccc(CCCCC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1O
InChIInChI=1S/C21H23BrO4/c1-25-20-11-8-16(13-18(20)22)7-10-17(23)6-4-3-5-15-9-12-21(26-2)19(24)14-15/h7-14,24H,3-6H2,1-2H3/b10-7+
InChIKeyLRTFQYKXUSXZPC-JXMROGBWSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one (CID 86573705) is (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one is COc1ccc(CCCCC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1O.
What is the InChIKey of (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one?
The InChIKey is LRTFQYKXUSXZPC-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-25-20-11-8-16(13-18(20)22)7-10-17(23)6-4-3-5-15-9-12-21(26-2)19(24)14-15/h7-14,24H,3-6H2,1-2H3/b10-7+.
What are the key properties of (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one?
(E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one has a molecular weight of 419.32 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-4-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hept-1-en-3-one is sourced from PubChem (CID 86573705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).