(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one

C19H13BrO3 — CID 5335394

IUPAC(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H13BrO3/c20-15-5-3-14(4-6-15)19-12-11-18(23-19)10-8-16(21)7-9-17-2-1-13-22-17/h1-13H/b9-7+,10-8+
InChIKeyCVEHDJSOKNCPOW-FIFLTTCUSA-N
MW369.21 g/mol
LogP5.60
Rot. Bonds5

About (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one

(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one (PubChem CID 5335394) has the molecular formula C19H13BrO3 and a molecular weight of 369.21 g/mol. Its IUPAC name is (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
PubChem CID5335394
Molecular FormulaC19H13BrO3
Molecular Weight369.21 g/mol
Exact Mass368.00
IUPAC Name(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H13BrO3/c20-15-5-3-14(4-6-15)19-12-11-18(23-19)10-8-16(21)7-9-17-2-1-13-22-17/h1-13H/b9-7+,10-8+
InChIKeyCVEHDJSOKNCPOW-FIFLTTCUSA-N
XLogP5.60
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.21
LogP ≤ 55.60
H-Bond Donors ≤ 50
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 (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one (CID 5335394) is (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one is O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The InChIKey is CVEHDJSOKNCPOW-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H13BrO3/c20-15-5-3-14(4-6-15)19-12-11-18(23-19)10-8-16(21)7-9-17-2-1-13-22-17/h1-13H/b9-7+,10-8+.
What are the key properties of (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one has a molecular weight of 369.21 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 5335394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).