(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one

C29H34Br2O7 — CID 127033126

IUPAC(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CC(C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C29H34Br2O7/c1-15(2)16-9-19(11-17-13-21(33-3)26(35-5)28(37-7)23(17)30)25(32)20(10-16)12-18-14-22(34-4)27(36-6)29(38-8)24(18)31/h11-16H,9-10H2,1-8H3/b19-11+,20-12+
InChIKeyNWAPNKNUYAVZOA-AYKLPDECSA-N
MW654.39 g/mol
LogP7.37
Rot. Bonds9

About (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one

(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one (PubChem CID 127033126) has the molecular formula C29H34Br2O7 and a molecular weight of 654.39 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
PubChem CID127033126
Molecular FormulaC29H34Br2O7
Molecular Weight654.39 g/mol
Exact Mass652.07
IUPAC Name(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CC(C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIInChI=1S/C29H34Br2O7/c1-15(2)16-9-19(11-17-13-21(33-3)26(35-5)28(37-7)23(17)30)25(32)20(10-16)12-18-14-22(34-4)27(36-6)29(38-8)24(18)31/h11-16H,9-10H2,1-8H3/b19-11+,20-12+
InChIKeyNWAPNKNUYAVZOA-AYKLPDECSA-N
XLogP7.37
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.39
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one (CID 127033126) is (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one is COc1cc(/C=C2\CC(C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC.
What is the InChIKey of (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is NWAPNKNUYAVZOA-AYKLPDECSA-N. The full InChI is InChI=1S/C29H34Br2O7/c1-15(2)16-9-19(11-17-13-21(33-3)26(35-5)28(37-7)23(17)30)25(32)20(10-16)12-18-14-22(34-4)27(36-6)29(38-8)24(18)31/h11-16H,9-10H2,1-8H3/b19-11+,20-12+.
What are the key properties of (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 654.39 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 127033126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).