2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione

C28H31ClO3 — CID 44514876

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione
SMILESCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31ClO3/c1-2-3-4-7-18-32-28-25(26(30)23-8-5-6-9-24(23)27(28)31)21-12-10-19(11-13-21)20-14-16-22(29)17-15-20/h5-6,8-9,14-17,19,21H,2-4,7,10-13,18H2,1H3
InChIKeyOCYIBNGPNBNCKJ-UHFFFAOYSA-N
MW451.01 g/mol
LogP7.54
Rot. Bonds8

About 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione

2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione (PubChem CID 44514876) has the molecular formula C28H31ClO3 and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione
PubChem CID44514876
Molecular FormulaC28H31ClO3
Molecular Weight451.01 g/mol
Exact Mass450.20
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione
SMILESCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31ClO3/c1-2-3-4-7-18-32-28-25(26(30)23-8-5-6-9-24(23)27(28)31)21-12-10-19(11-13-21)20-14-16-22(29)17-15-20/h5-6,8-9,14-17,19,21H,2-4,7,10-13,18H2,1H3
InChIKeyOCYIBNGPNBNCKJ-UHFFFAOYSA-N
XLogP7.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione (CID 44514876) is 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione is CCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione?
The InChIKey is OCYIBNGPNBNCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO3/c1-2-3-4-7-18-32-28-25(26(30)23-8-5-6-9-24(23)27(28)31)21-12-10-19(11-13-21)20-14-16-22(29)17-15-20/h5-6,8-9,14-17,19,21H,2-4,7,10-13,18H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione?
2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione has a molecular weight of 451.01 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)cyclohexyl]-3-hexoxynaphthalene-1,4-dione is sourced from PubChem (CID 44514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).