2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione

C27H29NO5 — CID 139804759

IUPAC2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione
SMILESCOc1ccc(C(CCCCC2=NOC(C)(C)O2)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H29NO5/c1-17-24(26(30)22-11-6-5-10-21(22)25(17)29)20(18-13-15-19(31-4)16-14-18)9-7-8-12-23-28-33-27(2,3)32-23/h5-6,10-11,13-16,20H,7-9,12H2,1-4H3
InChIKeyATSDKPUNPJPTHM-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.83
Rot. Bonds8

About 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione

2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione (PubChem CID 139804759) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione
PubChem CID139804759
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione
SMILESCOc1ccc(C(CCCCC2=NOC(C)(C)O2)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H29NO5/c1-17-24(26(30)22-11-6-5-10-21(22)25(17)29)20(18-13-15-19(31-4)16-14-18)9-7-8-12-23-28-33-27(2,3)32-23/h5-6,10-11,13-16,20H,7-9,12H2,1-4H3
InChIKeyATSDKPUNPJPTHM-UHFFFAOYSA-N
XLogP5.83
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione 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 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione (CID 139804759) is 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione is COc1ccc(C(CCCCC2=NOC(C)(C)O2)C2=C(C)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is ATSDKPUNPJPTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-17-24(26(30)22-11-6-5-10-21(22)25(17)29)20(18-13-15-19(31-4)16-14-18)9-7-8-12-23-28-33-27(2,3)32-23/h5-6,10-11,13-16,20H,7-9,12H2,1-4H3.
What are the key properties of 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione?
2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 447.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 139804759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).