2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one

C22H20Cl2O — CID 90700809

IUPAC2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
SMILESO=C1C(Cl)=C(C2CCC(c3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIInChI=1S/C22H20Cl2O/c23-18-11-9-15(10-12-18)14-5-7-16(8-6-14)20-13-17-3-1-2-4-19(17)22(25)21(20)24/h1-4,9-12,14,16H,5-8,13H2
InChIKeyPUOBAOPVBSFQRG-UHFFFAOYSA-N
MW371.31 g/mol
LogP6.55
Rot. Bonds2

About 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one

2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one (PubChem CID 90700809) has the molecular formula C22H20Cl2O and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one.

Molecular Properties

Compound Name2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
PubChem CID90700809
Molecular FormulaC22H20Cl2O
Molecular Weight371.31 g/mol
Exact Mass370.09
IUPAC Name2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
SMILESO=C1C(Cl)=C(C2CCC(c3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIInChI=1S/C22H20Cl2O/c23-18-11-9-15(10-12-18)14-5-7-16(8-6-14)20-13-17-3-1-2-4-19(17)22(25)21(20)24/h1-4,9-12,14,16H,5-8,13H2
InChIKeyPUOBAOPVBSFQRG-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
CID 89094119
2,3-dichloro-4H-naphthalen-1-one
CID 123154682
2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one
CID 123603138
3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione
CID 142650540
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
CID 44514579
1-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 123892030
2-cyclopropyl-3-phenyl-1H-indene
CID 134995236
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
CID 164563526
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
CID 164563518
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one?
The IUPAC name of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one (CID 90700809) is 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one.
What is the SMILES notation for 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one?
The canonical SMILES for 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one is O=C1C(Cl)=C(C2CCC(c3ccc(Cl)cc3)CC2)Cc2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one?
The InChIKey is PUOBAOPVBSFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O/c23-18-11-9-15(10-12-18)14-5-7-16(8-6-14)20-13-17-3-1-2-4-19(17)22(25)21(20)24/h1-4,9-12,14,16H,5-8,13H2.
What are the key properties of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one?
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one has a molecular weight of 371.31 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one is sourced from PubChem (CID 90700809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).