2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

C14H16Br2Cl2O4 — CID 139649065

IUPAC2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(OCCCCBr)C(=O)C(Cl)=C1OCCCCBr
InChIInChI=1S/C14H16Br2Cl2O4/c15-5-1-3-7-21-13-9(17)12(20)14(10(18)11(13)19)22-8-4-2-6-16/h1-8H2
InChIKeyIAXHCOMIUVAQMH-UHFFFAOYSA-N
MW478.99 g/mol
LogP4.42
Rot. Bonds10

About 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 139649065) has the molecular formula C14H16Br2Cl2O4 and a molecular weight of 478.99 g/mol. Its IUPAC name is 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
PubChem CID139649065
Molecular FormulaC14H16Br2Cl2O4
Molecular Weight478.99 g/mol
Exact Mass475.88
IUPAC Name2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(OCCCCBr)C(=O)C(Cl)=C1OCCCCBr
InChIInChI=1S/C14H16Br2Cl2O4/c15-5-1-3-7-21-13-9(17)12(20)14(10(18)11(13)19)22-8-4-2-6-16/h1-8H2
InChIKeyIAXHCOMIUVAQMH-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (CID 139649065) is 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(OCCCCBr)C(=O)C(Cl)=C1OCCCCBr.
What is the InChIKey of 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is IAXHCOMIUVAQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2Cl2O4/c15-5-1-3-7-21-13-9(17)12(20)14(10(18)11(13)19)22-8-4-2-6-16/h1-8H2.
What are the key properties of 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 478.99 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139649065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).