2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one

C27H30Cl2O5 — CID 141458772

IUPAC2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(C=C2CC(C(C)C)CC(=Cc3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIInChI=1S/C27H30Cl2O5/c1-15(2)18-13-19(11-16-7-9-21(31-3)26(33-5)23(16)28)25(30)20(14-18)12-17-8-10-22(32-4)27(34-6)24(17)29/h7-12,15,18H,13-14H2,1-6H3
InChIKeyWVEFETMAQSNUPL-UHFFFAOYSA-N
MW505.44 g/mol
LogP7.13
Rot. Bonds7

About 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one

2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one (PubChem CID 141458772) has the molecular formula C27H30Cl2O5 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
PubChem CID141458772
Molecular FormulaC27H30Cl2O5
Molecular Weight505.44 g/mol
Exact Mass504.15
IUPAC Name2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(C=C2CC(C(C)C)CC(=Cc3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIInChI=1S/C27H30Cl2O5/c1-15(2)18-13-19(11-16-7-9-21(31-3)26(33-5)23(16)28)25(30)20(14-18)12-17-8-10-22(32-4)27(34-6)24(17)29/h7-12,15,18H,13-14H2,1-6H3
InChIKeyWVEFETMAQSNUPL-UHFFFAOYSA-N
XLogP7.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one (CID 141458772) is 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one is COc1ccc(C=C2CC(C(C)C)CC(=Cc3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC.
What is the InChIKey of 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is WVEFETMAQSNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2O5/c1-15(2)18-13-19(11-16-7-9-21(31-3)26(33-5)23(16)28)25(30)20(14-18)12-17-8-10-22(32-4)27(34-6)24(17)29/h7-12,15,18H,13-14H2,1-6H3.
What are the key properties of 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one?
2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 505.44 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 141458772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).