2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one

C22H19ClO3 — CID 135509075

IUPAC2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
SMILESO=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21
InChIInChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-
InChIKeyHKIDMHSZRQSXJE-CYVLTUHYSA-N
MW366.84 g/mol
LogP5.98
Rot. Bonds1

About 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one

2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one (PubChem CID 135509075) has the molecular formula C22H19ClO3 and a molecular weight of 366.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
PubChem CID135509075
Molecular FormulaC22H19ClO3
Molecular Weight366.84 g/mol
Exact Mass366.10
IUPAC Name2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
SMILESO=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21
InChIInChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-
InChIKeyHKIDMHSZRQSXJE-CYVLTUHYSA-N
XLogP5.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
CID 74989
2-(4'-Chlorobenzoyl)benzoic acid
CID 66564
Benzoic acid, 2-(3-chlorobenzoyl)-
CID 83474
Benzoic acid, 2-benzoyl-5-chloro-
CID 14370
4'-Chloro-[1,1'-biphenyl]-2-carboxylic acid
CID 2757418
3-[(4-Chlorophenyl)-(1-hydroxy-3,4-dioxo-naphthalen-2-yl)methyl]-4-hydroxy-naphthalene-1,2-dione
CID 272648
2-[(2,4-Dichlorophenyl)-(3-hydroxy-1,4-dioxo-2-naphthyl)methyl]-3-hydroxy-naphthalene-1,4-dione
CID 272649
4-[4-(4-Chlorobenzoyl)benzoyl]benzoic acid
CID 10428890
2-[(4-Chlorophenyl)(hydroxy)methyl]naphthalene-1,4-dione
CID 245919
2-[(4-Chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione
CID 71654509
3-(3-(3-Cyclohexylphenyl)propyl)-2-hydroxynaphthalene-1,4-dione
CID 270725
2-[(4-Chlorophenyl)methyl]-3-hydroxy-naphthalene-1,4-dione
CID 490355

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one (CID 135509075) is 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one is O=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one?
The InChIKey is HKIDMHSZRQSXJE-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one?
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one has a molecular weight of 366.84 g/mol, XLogP of 5.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one is sourced from PubChem (CID 135509075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).