4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one

C20H24ClNO2 — CID 139164830

IUPAC4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)c1cc(/N=C2\C=C(Cl)C=CC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H24ClNO2/c1-19(2,3)12-9-14(20(4,5)6)18(24)16(10-12)22-15-11-13(21)7-8-17(15)23/h7-11,24H,1-6H3/b22-15+
InChIKeyAALBECHLHRTFBX-PXLXIMEGSA-N
MW345.87 g/mol
LogP5.32
Rot. Bonds1

About 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one

4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one (PubChem CID 139164830) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one
PubChem CID139164830
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)c1cc(/N=C2\C=C(Cl)C=CC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H24ClNO2/c1-19(2,3)12-9-14(20(4,5)6)18(24)16(10-12)22-15-11-13(21)7-8-17(15)23/h7-11,24H,1-6H3/b22-15+
InChIKeyAALBECHLHRTFBX-PXLXIMEGSA-N
XLogP5.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol
CID 145362108
(6E)-4-chloro-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,4-dien-1-one
CID 164678977
2,4-ditert-butyl-6-[(2,5-dichlorophenyl)diazenyl]phenol
CID 135980027
CID 135046337
CID 135046337
CID 102194577
CID 102194577
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol
CID 10790081
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
6-(5-amino-2-tert-butyl-4-hydroxyphenyl)imino-3-tert-butylcyclohexa-2,4-dien-1-one
CID 15291328
2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate
CID 102034435
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
2,4-ditert-butyl-6-(1,3-dioxolan-2-yl)phenol
CID 170873937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one (CID 139164830) is 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one is CC(C)(C)c1cc(/N=C2\C=C(Cl)C=CC2=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one?
The InChIKey is AALBECHLHRTFBX-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H24ClNO2/c1-19(2,3)12-9-14(20(4,5)6)18(24)16(10-12)22-15-11-13(21)7-8-17(15)23/h7-11,24H,1-6H3/b22-15+.
What are the key properties of 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one?
4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one has a molecular weight of 345.87 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,5-ditert-butyl-2-hydroxyphenyl)iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 139164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).