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

C29H27BrO5 — CID 134150733

IUPAC(1E,4E)-1-(3-bromo-4-methoxyphenyl)-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(OC)c(Br)c2)cc1
InChIInChI=1S/C29H27BrO5/c1-32-24-13-7-20(8-14-24)5-10-22-18-25(33-2)19-29(35-4)26(22)15-12-23(31)11-6-21-9-16-28(34-3)27(30)17-21/h5-19H,1-4H3/b10-5+,11-6+,15-12+
InChIKeyJJCUWFKOIAHRMS-RVNBITLMSA-N
MW535.43 g/mol
LogP6.95
Rot. Bonds10

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

(1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (PubChem CID 134150733) has the molecular formula C29H27BrO5 and a molecular weight of 535.43 g/mol. Its IUPAC name is (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
PubChem CID134150733
Molecular FormulaC29H27BrO5
Molecular Weight535.43 g/mol
Exact Mass534.10
IUPAC Name(1E,4E)-1-(3-bromo-4-methoxyphenyl)-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(OC)c(Br)c2)cc1
InChIInChI=1S/C29H27BrO5/c1-32-24-13-7-20(8-14-24)5-10-22-18-25(33-2)19-29(35-4)26(22)15-12-23(31)11-6-21-9-16-28(34-3)27(30)17-21/h5-19H,1-4H3/b10-5+,11-6+,15-12+
InChIKeyJJCUWFKOIAHRMS-RVNBITLMSA-N
XLogP6.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 71508644
CID 71508644
CID 118366091
CID 118366091
CID 60144550
CID 60144550
CID 60144708
CID 60144708
CID 57402877
CID 57402877
CID 134144690
CID 134144690
CID 134147000
CID 134147000
CID 134154747
CID 134154747
CID 57399347
CID 57399347
CID 122194605
CID 122194605
CID 134137892
CID 134137892
CID 162662510
CID 162662510

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (CID 134150733) is (1E,4E)-1-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-bromo-4-methoxyphenyl)-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(OC)c(Br)c2)cc1.
What is the InChIKey of (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The InChIKey is JJCUWFKOIAHRMS-RVNBITLMSA-N. The full InChI is InChI=1S/C29H27BrO5/c1-32-24-13-7-20(8-14-24)5-10-22-18-25(33-2)19-29(35-4)26(22)15-12-23(31)11-6-21-9-16-28(34-3)27(30)17-21/h5-19H,1-4H3/b10-5+,11-6+,15-12+.
What are the key properties of (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one has a molecular weight of 535.43 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-bromo-4-methoxyphenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 134150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).