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

C29H25ClO3 — CID 44514299

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
SMILESO=C1C(OCc2ccccc2)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C29H25ClO3/c30-23-16-14-21(15-17-23)20-10-12-22(13-11-20)26-27(31)24-8-4-5-9-25(24)28(32)29(26)33-18-19-6-2-1-3-7-19/h1-9,14-17,20,22H,10-13,18H2
InChIKeyWPXFWBJHTTYMPJ-UHFFFAOYSA-N
MW456.97 g/mol
LogP7.16
Rot. Bonds5

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

2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione (PubChem CID 44514299) has the molecular formula C29H25ClO3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
PubChem CID44514299
Molecular FormulaC29H25ClO3
Molecular Weight456.97 g/mol
Exact Mass456.15
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
SMILESO=C1C(OCc2ccccc2)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C29H25ClO3/c30-23-16-14-21(15-17-23)20-10-12-22(13-11-20)26-27(31)24-8-4-5-9-25(24)28(32)29(26)33-18-19-6-2-1-3-7-19/h1-9,14-17,20,22H,10-13,18H2
InChIKeyWPXFWBJHTTYMPJ-UHFFFAOYSA-N
XLogP7.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione (CID 44514299) is 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione is O=C1C(OCc2ccccc2)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione?
The InChIKey is WPXFWBJHTTYMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO3/c30-23-16-14-21(15-17-23)20-10-12-22(13-11-20)26-27(31)24-8-4-5-9-25(24)28(32)29(26)33-18-19-6-2-1-3-7-19/h1-9,14-17,20,22H,10-13,18H2.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione?
2-[4-(4-chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione has a molecular weight of 456.97 g/mol, XLogP of 7.16, 5 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-phenylmethoxynaphthalene-1,4-dione is sourced from PubChem (CID 44514299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).