(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one

C21H25ClO2 — CID 164678977

IUPAC(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)c1cc(/C=C2\C=C(Cl)C=CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H25ClO2/c1-20(2,3)16-10-13(11-17(19(16)24)21(4,5)6)9-14-12-15(22)7-8-18(14)23/h7-12,24H,1-6H3/b14-9+
InChIKeyRGEBJRSEIQQIRD-NTEUORMPSA-N
MW344.88 g/mol
LogP5.63
Rot. Bonds1

About (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one

(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 164678977) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one
PubChem CID164678977
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)c1cc(/C=C2\C=C(Cl)C=CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H25ClO2/c1-20(2,3)16-10-13(11-17(19(16)24)21(4,5)6)9-14-12-15(22)7-8-18(14)23/h7-12,24H,1-6H3/b14-9+
InChIKeyRGEBJRSEIQQIRD-NTEUORMPSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

(6Z)-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one
CID 155676186
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one
CID 75599197
4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one
CID 139164830
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 142625324
2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
CID 11174789
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
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
CID 54460719
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936428

Frequently Asked Questions

What is the IUPAC name of (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one (CID 164678977) is (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one is CC(C)(C)c1cc(/C=C2\C=C(Cl)C=CC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is RGEBJRSEIQQIRD-NTEUORMPSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-20(2,3)16-10-13(11-17(19(16)24)21(4,5)6)9-14-12-15(22)7-8-18(14)23/h7-12,24H,1-6H3/b14-9+.
What are the key properties of (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one?
(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 344.88 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 164678977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).