(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one

C26H23BrO4 — CID 54582732

IUPAC(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H23BrO4/c1-29-22-12-5-18(6-13-22)4-7-20-16-23(30-2)17-26(31-3)24(20)14-15-25(28)19-8-10-21(27)11-9-19/h4-17H,1-3H3/b7-4+,15-14+
InChIKeyGSFSBVCMLHAOBO-JMAUVIMASA-N
MW479.37 g/mol
LogP6.54
Rot. Bonds8

About (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one (PubChem CID 54582732) has the molecular formula C26H23BrO4 and a molecular weight of 479.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one
PubChem CID54582732
Molecular FormulaC26H23BrO4
Molecular Weight479.37 g/mol
Exact Mass478.08
IUPAC Name(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H23BrO4/c1-29-22-12-5-18(6-13-22)4-7-20-16-23(30-2)17-26(31-3)24(20)14-15-25(28)19-8-10-21(27)11-9-19/h4-17H,1-3H3/b7-4+,15-14+
InChIKeyGSFSBVCMLHAOBO-JMAUVIMASA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one (CID 54582732) is (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one?
The InChIKey is GSFSBVCMLHAOBO-JMAUVIMASA-N. The full InChI is InChI=1S/C26H23BrO4/c1-29-22-12-5-18(6-13-22)4-7-20-16-23(30-2)17-26(31-3)24(20)14-15-25(28)19-8-10-21(27)11-9-19/h4-17H,1-3H3/b7-4+,15-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one has a molecular weight of 479.37 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 54582732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).