(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one

C24H24Br2O3 — CID 50907067

IUPAC(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCOc1ccc(Br)cc1/C=C1\CCC/C(=C\c2cc(Br)ccc2OCC)C1=O
InChIInChI=1S/C24H24Br2O3/c1-3-28-22-10-8-20(25)14-18(22)12-16-6-5-7-17(24(16)27)13-19-15-21(26)9-11-23(19)29-4-2/h8-15H,3-7H2,1-2H3/b16-12+,17-13+
InChIKeyUSWZWBWKOXRNCA-UNZYHPAISA-N
MW520.26 g/mol
LogP7.23
Rot. Bonds6

About (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 50907067) has the molecular formula C24H24Br2O3 and a molecular weight of 520.26 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID50907067
Molecular FormulaC24H24Br2O3
Molecular Weight520.26 g/mol
Exact Mass518.01
IUPAC Name(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCOc1ccc(Br)cc1/C=C1\CCC/C(=C\c2cc(Br)ccc2OCC)C1=O
InChIInChI=1S/C24H24Br2O3/c1-3-28-22-10-8-20(25)14-18(22)12-16-6-5-7-17(24(16)27)13-19-15-21(26)9-11-23(19)29-4-2/h8-15H,3-7H2,1-2H3/b16-12+,17-13+
InChIKeyUSWZWBWKOXRNCA-UNZYHPAISA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.26
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one (CID 50907067) is (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one is CCOc1ccc(Br)cc1/C=C1\CCC/C(=C\c2cc(Br)ccc2OCC)C1=O.
What is the InChIKey of (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is USWZWBWKOXRNCA-UNZYHPAISA-N. The full InChI is InChI=1S/C24H24Br2O3/c1-3-28-22-10-8-20(25)14-18(22)12-16-6-5-7-17(24(16)27)13-19-15-21(26)9-11-23(19)29-4-2/h8-15H,3-7H2,1-2H3/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 520.26 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(5-bromo-2-ethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 50907067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).