2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

C28H32O2 — CID 171061210

IUPAC2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Cc2ccccc2OCc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C28H32O2/c1-27(2,3)23-17-21(18-24(26(23)29)28(4,5)6)16-22-14-10-11-15-25(22)30-19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3
InChIKeyOQFVLNNSBDEUSR-UHFFFAOYSA-N
MW400.56 g/mol
LogP7.18
Rot. Bonds4

About 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 171061210) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID171061210
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Cc2ccccc2OCc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C28H32O2/c1-27(2,3)23-17-21(18-24(26(23)29)28(4,5)6)16-22-14-10-11-15-25(22)30-19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3
InChIKeyOQFVLNNSBDEUSR-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872
3-methyl-5-[(2-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4013801
N-tert-butyl-1-(2-phenylmethoxyphenyl)methanimine oxide
CID 86587910
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
(3Z)-5-(4-fluorophenyl)-3-[(2-phenylmethoxyphenyl)methylidene]furan-2-one
CID 45375711
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
4-phenylmethoxyinden-1-one
CID 11356800
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(2-phenylmethoxyphenyl)methylidenehydrazine
CID 78678885

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 171061210) is 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Cc2ccccc2OCc2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is OQFVLNNSBDEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2/c1-27(2,3)23-17-21(18-24(26(23)29)28(4,5)6)16-22-14-10-11-15-25(22)30-19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 400.56 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 171061210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).