(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one

C25H16Br2O — CID 176830336

IUPAC(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccc2ccc(Br)cc12)/C=C/c1cccc2ccc(Br)cc12
InChIInChI=1S/C25H16Br2O/c26-21-11-7-17-3-1-5-19(24(17)15-21)9-13-23(28)14-10-20-6-2-4-18-8-12-22(27)16-25(18)20/h1-16H/b13-9+,14-10+
InChIKeyGBRZWIWVWJOOLO-UTLPMFLDSA-N
MW492.21 g/mol
LogP7.81
Rot. Bonds4

About (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one (PubChem CID 176830336) has the molecular formula C25H16Br2O and a molecular weight of 492.21 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one
PubChem CID176830336
Molecular FormulaC25H16Br2O
Molecular Weight492.21 g/mol
Exact Mass489.96
IUPAC Name(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccc2ccc(Br)cc12)/C=C/c1cccc2ccc(Br)cc12
InChIInChI=1S/C25H16Br2O/c26-21-11-7-17-3-1-5-19(24(17)15-21)9-13-23(28)14-10-20-6-2-4-18-8-12-22(27)16-25(18)20/h1-16H/b13-9+,14-10+
InChIKeyGBRZWIWVWJOOLO-UTLPMFLDSA-N
XLogP7.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one (CID 176830336) is (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one is O=C(/C=C/c1cccc2ccc(Br)cc12)/C=C/c1cccc2ccc(Br)cc12.
What is the InChIKey of (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one?
The InChIKey is GBRZWIWVWJOOLO-UTLPMFLDSA-N. The full InChI is InChI=1S/C25H16Br2O/c26-21-11-7-17-3-1-5-19(24(17)15-21)9-13-23(28)14-10-20-6-2-4-18-8-12-22(27)16-25(18)20/h1-16H/b13-9+,14-10+.
What are the key properties of (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one has a molecular weight of 492.21 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(7-bromonaphthalen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 176830336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).