1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione

C20H16Br2O2 — CID 71405314

IUPAC1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
SMILESO=C(C=CC=CC(=O)Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H16Br2O2/c21-17-9-5-15(6-10-17)13-19(23)3-1-2-4-20(24)14-16-7-11-18(22)12-8-16/h1-12H,13-14H2
InChIKeyVANXURDNCIWBNP-UHFFFAOYSA-N
MW448.15 g/mol
LogP5.25
Rot. Bonds7

About 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione

1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione (PubChem CID 71405314) has the molecular formula C20H16Br2O2 and a molecular weight of 448.15 g/mol. Its IUPAC name is 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione.

Molecular Properties

Compound Name1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
PubChem CID71405314
Molecular FormulaC20H16Br2O2
Molecular Weight448.15 g/mol
Exact Mass445.95
IUPAC Name1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
SMILESO=C(C=CC=CC(=O)Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C20H16Br2O2/c21-17-9-5-15(6-10-17)13-19(23)3-1-2-4-20(24)14-16-7-11-18(22)12-8-16/h1-12H,13-14H2
InChIKeyVANXURDNCIWBNP-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.15
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157299042
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CID 598758
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
CID 87964783
N-[(4-bromophenyl)methyl]-N-methylhexa-2,4-dienamide
CID 60636157
(7Z,9E)-10-(4-bromophenyl)-N-hydroxy-6-oxodeca-7,9-dienamide
CID 58248651
(2Z)-3-(4-bromophenyl)-2-hydroxyiminopropanoic acid
CID 165486392
3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
CID 112574585
(E)-1-(4-ethylphenyl)hex-3-en-2-one
CID 103454382
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione?
The IUPAC name of 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione (CID 71405314) is 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione.
What is the SMILES notation for 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione?
The canonical SMILES for 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione is O=C(C=CC=CC(=O)Cc1ccc(Br)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione?
The InChIKey is VANXURDNCIWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O2/c21-17-9-5-15(6-10-17)13-19(23)3-1-2-4-20(24)14-16-7-11-18(22)12-8-16/h1-12H,13-14H2.
What are the key properties of 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione?
1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione has a molecular weight of 448.15 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione is sourced from PubChem (CID 71405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).