4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one

C18H15ClO2 — CID 76871372

IUPAC4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one
SMILESCc1cc(C=C2Cc3c(Cl)cccc3C2=O)cc(C)c1O
InChIInChI=1S/C18H15ClO2/c1-10-6-12(7-11(2)17(10)20)8-13-9-15-14(18(13)21)4-3-5-16(15)19/h3-8,20H,9H2,1-2H3
InChIKeyJORPQFVFVWHYOY-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.48
Rot. Bonds1

About 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one

4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one (PubChem CID 76871372) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one
PubChem CID76871372
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one
SMILESCc1cc(C=C2Cc3c(Cl)cccc3C2=O)cc(C)c1O
InChIInChI=1S/C18H15ClO2/c1-10-6-12(7-11(2)17(10)20)8-13-9-15-14(18(13)21)4-3-5-16(15)19/h3-8,20H,9H2,1-2H3
InChIKeyJORPQFVFVWHYOY-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(4-chlorophenyl)methylidene]-3H-inden-1-one
CID 175440685
4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
CID 175378846
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
(2Z)-4-chloro-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 60593767
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one
CID 90667038
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2E)-2-[(2-chlorophenyl)methylidene]-4,5-dihydroxy-3H-inden-1-one
CID 75361865
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
CID 11394793
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922
(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
CID 11500922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one (CID 76871372) is 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one is Cc1cc(C=C2Cc3c(Cl)cccc3C2=O)cc(C)c1O.
What is the InChIKey of 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is JORPQFVFVWHYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c1-10-6-12(7-11(2)17(10)20)8-13-9-15-14(18(13)21)4-3-5-16(15)19/h3-8,20H,9H2,1-2H3.
What are the key properties of 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one?
4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 298.77 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 76871372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).