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

C22H21ClO2 — CID 123603138

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one
SMILESO=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=CC(O)c2ccccc21
InChIInChI=1S/C22H21ClO2/c23-17-11-9-15(10-12-17)14-5-7-16(8-6-14)20-13-21(24)18-3-1-2-4-19(18)22(20)25/h1-4,9-14,16,21,24H,5-8H2
InChIKeyOAPNPDPXCUNVFA-UHFFFAOYSA-N
MW352.86 g/mol
LogP5.47
Rot. Bonds2

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

2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one (PubChem CID 123603138) has the molecular formula C22H21ClO2 and a molecular weight of 352.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one
PubChem CID123603138
Molecular FormulaC22H21ClO2
Molecular Weight352.86 g/mol
Exact Mass352.12
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one
SMILESO=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=CC(O)c2ccccc21
InChIInChI=1S/C22H21ClO2/c23-17-11-9-15(10-12-17)14-5-7-16(8-6-14)20-13-21(24)18-3-1-2-4-19(18)22(20)25/h1-4,9-14,16,21,24H,5-8H2
InChIKeyOAPNPDPXCUNVFA-UHFFFAOYSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one (CID 123603138) is 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one is O=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=CC(O)c2ccccc21.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one?
The InChIKey is OAPNPDPXCUNVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2/c23-17-11-9-15(10-12-17)14-5-7-16(8-6-14)20-13-21(24)18-3-1-2-4-19(18)22(20)25/h1-4,9-14,16,21,24H,5-8H2.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one?
2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one has a molecular weight of 352.86 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-4H-naphthalen-1-one is sourced from PubChem (CID 123603138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).