(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

C28H25BrO4 — CID 57402870

IUPAC(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H25BrO4/c1-31-25-15-8-20(9-16-25)4-10-22-18-26(32-2)19-28(33-3)27(22)17-14-24(30)13-7-21-5-11-23(29)12-6-21/h4-19H,1-3H3/b10-4+,13-7+,17-14+
InChIKeyVBDXZJVPIALVMB-OSRVRYBMSA-N
MW505.41 g/mol
LogP6.94
Rot. Bonds9

About (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (PubChem CID 57402870) has the molecular formula C28H25BrO4 and a molecular weight of 505.41 g/mol. Its IUPAC name is (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
PubChem CID57402870
Molecular FormulaC28H25BrO4
Molecular Weight505.41 g/mol
Exact Mass504.09
IUPAC Name(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H25BrO4/c1-31-25-15-8-20(9-16-25)4-10-22-18-26(32-2)19-28(33-3)27(22)17-14-24(30)13-7-21-5-11-23(29)12-6-21/h4-19H,1-3H3/b10-4+,13-7+,17-14+
InChIKeyVBDXZJVPIALVMB-OSRVRYBMSA-N
XLogP6.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.94
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 (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (CID 57402870) is (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The InChIKey is VBDXZJVPIALVMB-OSRVRYBMSA-N. The full InChI is InChI=1S/C28H25BrO4/c1-31-25-15-8-20(9-16-25)4-10-22-18-26(32-2)19-28(33-3)27(22)17-14-24(30)13-7-21-5-11-23(29)12-6-21/h4-19H,1-3H3/b10-4+,13-7+,17-14+.
What are the key properties of (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one has a molecular weight of 505.41 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-bromophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 57402870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).