(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one

C32H42O5 — CID 46505888

IUPAC(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C
InChIInChI=1S/C32H42O5/c1-20(2)36-27-12-10-22(16-29(27)34-8)14-24-18-26(32(5,6)7)19-25(31(24)33)15-23-11-13-28(37-21(3)4)30(17-23)35-9/h10-17,20-21,26H,18-19H2,1-9H3/b24-14+,25-15+
InChIKeyUVNBTZZHSNTBOT-KOJZRSEWSA-N
MW506.68 g/mol
LogP7.77
Rot. Bonds8

About (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 46505888) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
PubChem CID46505888
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C
InChIInChI=1S/C32H42O5/c1-20(2)36-27-12-10-22(16-29(27)34-8)14-24-18-26(32(5,6)7)19-25(31(24)33)15-23-11-13-28(37-21(3)4)30(17-23)35-9/h10-17,20-21,26H,18-19H2,1-9H3/b24-14+,25-15+
InChIKeyUVNBTZZHSNTBOT-KOJZRSEWSA-N
XLogP7.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 57.77
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'}

Analyze (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
CID 72807650
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189320
(4E)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2189319
(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529581
(5Z)-3-ethyl-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5411340
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one (CID 46505888) is (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C.
What is the InChIKey of (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is UVNBTZZHSNTBOT-KOJZRSEWSA-N. The full InChI is InChI=1S/C32H42O5/c1-20(2)36-27-12-10-22(16-29(27)34-8)14-24-18-26(32(5,6)7)19-25(31(24)33)15-23-11-13-28(37-21(3)4)30(17-23)35-9/h10-17,20-21,26H,18-19H2,1-9H3/b24-14+,25-15+.
What are the key properties of (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 506.68 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 46505888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).