3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione

C22H22O4 — CID 123622072

IUPAC3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione
SMILESCCCCC(C)Oc1ccc(C2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22O4/c1-3-4-7-14(2)26-16-12-10-15(11-13-16)19-20(23)17-8-5-6-9-18(17)21(24)22(19)25/h5-6,8-14,19H,3-4,7H2,1-2H3
InChIKeyUWWUZPFJBDJSKD-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.38
Rot. Bonds6

About 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione

3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione (PubChem CID 123622072) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione
PubChem CID123622072
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione
SMILESCCCCC(C)Oc1ccc(C2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22O4/c1-3-4-7-14(2)26-16-12-10-15(11-13-16)19-20(23)17-8-5-6-9-18(17)21(24)22(19)25/h5-6,8-14,19H,3-4,7H2,1-2H3
InChIKeyUWWUZPFJBDJSKD-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione (CID 123622072) is 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione is CCCCC(C)Oc1ccc(C2C(=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione?
The InChIKey is UWWUZPFJBDJSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-4-7-14(2)26-16-12-10-15(11-13-16)19-20(23)17-8-5-6-9-18(17)21(24)22(19)25/h5-6,8-14,19H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione?
3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione has a molecular weight of 350.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexan-2-yloxyphenyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 123622072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).