4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one

C22H17Cl3O3 — CID 139600127

IUPAC4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)c(CCl)c2)c2ccc(O)c(CCl)c2)C=C1CCl
InChIInChI=1S/C22H17Cl3O3/c23-10-16-7-13(1-4-19(16)26)22(14-2-5-20(27)17(8-14)11-24)15-3-6-21(28)18(9-15)12-25/h1-9,26-27H,10-12H2
InChIKeyCAORLJDWPDJORR-UHFFFAOYSA-N
MW435.73 g/mol
LogP5.68
Rot. Bonds5

About 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one

4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 139600127) has the molecular formula C22H17Cl3O3 and a molecular weight of 435.73 g/mol. Its IUPAC name is 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one
PubChem CID139600127
Molecular FormulaC22H17Cl3O3
Molecular Weight435.73 g/mol
Exact Mass434.02
IUPAC Name4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C(c2ccc(O)c(CCl)c2)c2ccc(O)c(CCl)c2)C=C1CCl
InChIInChI=1S/C22H17Cl3O3/c23-10-16-7-13(1-4-19(16)26)22(14-2-5-20(27)17(8-14)11-24)15-3-6-21(28)18(9-15)12-25/h1-9,26-27H,10-12H2
InChIKeyCAORLJDWPDJORR-UHFFFAOYSA-N
XLogP5.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis[4-hydroxy-3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methylidene]-2-(1H-imidazol-3-ium-3-ylmethyl)cyclohexa-2,5-dien-1-one trichloride
CID 139600221
5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 5466815
(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
CID 71193519
dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
CID 170844716
(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
CID 143920557
2-(chloromethyl)terephthalic acid
CID 90704685
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone
CID 139631724
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
CID 43788355
1,3-bis[(5-chloro-2-hydroxyphenyl)methyl]imidazolidin-2-one
CID 23940858
sodium 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 18940246
4-chloro-2-(6-chlorohexyl)phenol
CID 139899855

Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one (CID 139600127) is 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one is O=C1C=CC(=C(c2ccc(O)c(CCl)c2)c2ccc(O)c(CCl)c2)C=C1CCl.
What is the InChIKey of 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is CAORLJDWPDJORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3O3/c23-10-16-7-13(1-4-19(16)26)22(14-2-5-20(27)17(8-14)11-24)15-3-6-21(28)18(9-15)12-25/h1-9,26-27H,10-12H2.
What are the key properties of 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one?
4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 435.73 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 139600127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).