1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene

C22H28Br2O7 — CID 70507399

IUPAC1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene
SMILESCOC=C1CC(Br)=C(OC)C(=COC)C1OC1C(=COC)CC(Br)=C(OC)C1=COC
InChIInChI=1S/C22H28Br2O7/c1-25-9-13-7-17(23)21(29-5)15(11-27-3)19(13)31-20-14(10-26-2)8-18(24)22(30-6)16(20)12-28-4/h9-12,19-20H,7-8H2,1-6H3
InChIKeyWYZAEIRVGNKXOZ-UHFFFAOYSA-N
MW564.27 g/mol
LogP5.17
Rot. Bonds8

About 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene

1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene (PubChem CID 70507399) has the molecular formula C22H28Br2O7 and a molecular weight of 564.27 g/mol. Its IUPAC name is 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene.

Molecular Properties

Compound Name1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene
PubChem CID70507399
Molecular FormulaC22H28Br2O7
Molecular Weight564.27 g/mol
Exact Mass562.02
IUPAC Name1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene
SMILESCOC=C1CC(Br)=C(OC)C(=COC)C1OC1C(=COC)CC(Br)=C(OC)C1=COC
InChIInChI=1S/C22H28Br2O7/c1-25-9-13-7-17(23)21(29-5)15(11-27-3)19(13)31-20-14(10-26-2)8-18(24)22(30-6)16(20)12-28-4/h9-12,19-20H,7-8H2,1-6H3
InChIKeyWYZAEIRVGNKXOZ-UHFFFAOYSA-N
XLogP5.17
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene?
The IUPAC name of 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene (CID 70507399) is 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene.
What is the SMILES notation for 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene?
The canonical SMILES for 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene is COC=C1CC(Br)=C(OC)C(=COC)C1OC1C(=COC)CC(Br)=C(OC)C1=COC.
What is the InChIKey of 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene?
The InChIKey is WYZAEIRVGNKXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2O7/c1-25-9-13-7-17(23)21(29-5)15(11-27-3)19(13)31-20-14(10-26-2)8-18(24)22(30-6)16(20)12-28-4/h9-12,19-20H,7-8H2,1-6H3.
What are the key properties of 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene?
1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene has a molecular weight of 564.27 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene is sourced from PubChem (CID 70507399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).