3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione

C22H19ClO3 — CID 67973848

IUPAC3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione
SMILESO=C1OC(=CC2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C22H19ClO3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20/h1-4,9-15H,5-8H2
InChIKeyHVHSAKAXYXRDFX-UHFFFAOYSA-N
MW366.84 g/mol
LogP5.55
Rot. Bonds2

About 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione

3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione (PubChem CID 67973848) has the molecular formula C22H19ClO3 and a molecular weight of 366.84 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione
PubChem CID67973848
Molecular FormulaC22H19ClO3
Molecular Weight366.84 g/mol
Exact Mass366.10
IUPAC Name3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione
SMILESO=C1OC(=CC2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C22H19ClO3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20/h1-4,9-15H,5-8H2
InChIKeyHVHSAKAXYXRDFX-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione?
The IUPAC name of 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione (CID 67973848) is 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione?
The canonical SMILES for 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione is O=C1OC(=CC2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione?
The InChIKey is HVHSAKAXYXRDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20/h1-4,9-15H,5-8H2.
What are the key properties of 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione?
3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione has a molecular weight of 366.84 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione is sourced from PubChem (CID 67973848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).