3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione

C22H21ClO3 — CID 142650540

IUPAC3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione
SMILESO=C1CC(O)(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C22H21ClO3/c23-17-11-7-15(8-12-17)14-5-9-16(10-6-14)22(26)13-20(24)18-3-1-2-4-19(18)21(22)25/h1-4,7-8,11-12,14,16,26H,5-6,9-10,13H2
InChIKeyCYBVLOHRSSWNTH-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.81
Rot. Bonds2

About 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione

3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione (PubChem CID 142650540) has the molecular formula C22H21ClO3 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione
PubChem CID142650540
Molecular FormulaC22H21ClO3
Molecular Weight368.86 g/mol
Exact Mass368.12
IUPAC Name3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione
SMILESO=C1CC(O)(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C22H21ClO3/c23-17-11-7-15(8-12-17)14-5-9-16(10-6-14)22(26)13-20(24)18-3-1-2-4-19(18)21(22)25/h1-4,7-8,11-12,14,16,26H,5-6,9-10,13H2
InChIKeyCYBVLOHRSSWNTH-UHFFFAOYSA-N
XLogP4.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione (CID 142650540) is 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione is O=C1CC(O)(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione?
The InChIKey is CYBVLOHRSSWNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3/c23-17-11-7-15(8-12-17)14-5-9-16(10-6-14)22(26)13-20(24)18-3-1-2-4-19(18)21(22)25/h1-4,7-8,11-12,14,16,26H,5-6,9-10,13H2.
What are the key properties of 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione?
3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione has a molecular weight of 368.86 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-2H-naphthalene-1,4-dione is sourced from PubChem (CID 142650540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).