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

C23H20Cl2O — CID 89094119

IUPAC2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
SMILESC=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C23H20Cl2O/c1-14-19-4-2-3-5-20(19)23(26)22(25)21(14)17-8-6-15(7-9-17)16-10-12-18(24)13-11-16/h2-5,10-13,15,17H,1,6-9H2
InChIKeyPBEGCUQKTLNZGC-UHFFFAOYSA-N
MW383.32 g/mol
LogP7.02
Rot. Bonds2

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

2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one (PubChem CID 89094119) has the molecular formula C23H20Cl2O and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one.

Molecular Properties

Compound Name2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
PubChem CID89094119
Molecular FormulaC23H20Cl2O
Molecular Weight383.32 g/mol
Exact Mass382.09
IUPAC Name2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
SMILESC=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C23H20Cl2O/c1-14-19-4-2-3-5-20(19)23(26)22(25)21(14)17-8-6-15(7-9-17)16-10-12-18(24)13-11-16/h2-5,10-13,15,17H,1,6-9H2
InChIKeyPBEGCUQKTLNZGC-UHFFFAOYSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one?
The IUPAC name of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one (CID 89094119) is 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one.
What is the SMILES notation for 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one?
The canonical SMILES for 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one is C=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one?
The InChIKey is PBEGCUQKTLNZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O/c1-14-19-4-2-3-5-20(19)23(26)22(25)21(14)17-8-6-15(7-9-17)16-10-12-18(24)13-11-16/h2-5,10-13,15,17H,1,6-9H2.
What are the key properties of 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one?
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one has a molecular weight of 383.32 g/mol, XLogP of 7.02, 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]-4-methylidenenaphthalen-1-one is sourced from PubChem (CID 89094119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).