(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one

C24H24Br2O5 — CID 11838038

IUPAC(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2/CCC/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C24H24Br2O5/c1-28-20-12-14(10-18(25)23(20)30-3)8-16-6-5-7-17(22(16)27)9-15-11-19(26)24(31-4)21(13-15)29-2/h8-13H,5-7H2,1-4H3/b16-8-,17-9+
InChIKeyXKOGVJHQPCQHCO-VAQFQWRASA-N
MW552.26 g/mol
LogP6.47
Rot. Bonds6

About (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 11838038) has the molecular formula C24H24Br2O5 and a molecular weight of 552.26 g/mol. Its IUPAC name is (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID11838038
Molecular FormulaC24H24Br2O5
Molecular Weight552.26 g/mol
Exact Mass550.00
IUPAC Name(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2/CCC/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C24H24Br2O5/c1-28-20-12-14(10-18(25)23(20)30-3)8-16-6-5-7-17(22(16)27)9-15-11-19(26)24(31-4)21(13-15)29-2/h8-13H,5-7H2,1-4H3/b16-8-,17-9+
InChIKeyXKOGVJHQPCQHCO-VAQFQWRASA-N
XLogP6.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.26
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
CID 118707694
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 92858091
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one (CID 11838038) is (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2/CCC/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)cc(Br)c1OC.
What is the InChIKey of (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is XKOGVJHQPCQHCO-VAQFQWRASA-N. The full InChI is InChI=1S/C24H24Br2O5/c1-28-20-12-14(10-18(25)23(20)30-3)8-16-6-5-7-17(22(16)27)9-15-11-19(26)24(31-4)21(13-15)29-2/h8-13H,5-7H2,1-4H3/b16-8-,17-9+.
What are the key properties of (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 552.26 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 11838038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).