[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate

C28H28N2O4 — CID 10503994

IUPAC[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C28H28N2O4/c1-27(2,3)25(31)33-20-10-7-11-21(34-26(32)28(4,5)6)22(20)19-15-14-18-13-12-17-9-8-16-29-23(17)24(18)30-19/h7-16H,1-6H3
InChIKeyJZHHNJRUISYYNV-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.35
Rot. Bonds3

About [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 10503994) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID10503994
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C28H28N2O4/c1-27(2,3)25(31)33-20-10-7-11-21(34-26(32)28(4,5)6)22(20)19-15-14-18-13-12-17-9-8-16-29-23(17)24(18)30-19/h7-16H,1-6H3
InChIKeyJZHHNJRUISYYNV-UHFFFAOYSA-N
XLogP6.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate (CID 10503994) is [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is JZHHNJRUISYYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-27(2,3)25(31)33-20-10-7-11-21(34-26(32)28(4,5)6)22(20)19-15-14-18-13-12-17-9-8-16-29-23(17)24(18)30-19/h7-16H,1-6H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 456.54 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10503994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).