(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one

C22H28O3 — CID 155676186

IUPAC(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-11-14(12-18(20(17)24)22(4,5)6)10-15-8-9-16(25-7)13-19(15)23/h8-13,24H,1-7H3/b15-10-
InChIKeyXDYAMQLYGIGHIL-GDNBJRDFSA-N
MW340.46 g/mol
LogP5.04
Rot. Bonds2

About (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one

(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one (PubChem CID 155676186) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one
PubChem CID155676186
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-11-14(12-18(20(17)24)22(4,5)6)10-15-8-9-16(25-7)13-19(15)23/h8-13,24H,1-7H3/b15-10-
InChIKeyXDYAMQLYGIGHIL-GDNBJRDFSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one
CID 164678977
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one
CID 75599197
2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
CID 11174789
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 142625324
2,6-ditert-butyl-4-methoxyphenol
CID 10269
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one (CID 155676186) is (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one is COC1=CC(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C1.
What is the InChIKey of (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is XDYAMQLYGIGHIL-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H28O3/c1-21(2,3)17-11-14(12-18(20(17)24)22(4,5)6)10-15-8-9-16(25-7)13-19(15)23/h8-13,24H,1-7H3/b15-10-.
What are the key properties of (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one?
(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 340.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155676186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).