[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C29H28N2O2 — CID 67698632

IUPAC[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(CCn1cnc(-c3ccccc3)c1-c1ccccc1)C2
InChIInChI=1S/C29H28N2O2/c1-21(32)33-27-14-8-13-25-19-22(15-16-26(25)27)17-18-31-20-30-28(23-9-4-2-5-10-23)29(31)24-11-6-3-7-12-24/h2-14,20,22H,15-19H2,1H3
InChIKeyRUJHWIOKLLQSMK-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.34
Rot. Bonds6

About [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 67698632) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID67698632
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(CCn1cnc(-c3ccccc3)c1-c1ccccc1)C2
InChIInChI=1S/C29H28N2O2/c1-21(32)33-27-14-8-13-25-19-22(15-16-26(25)27)17-18-31-20-30-28(23-9-4-2-5-10-23)29(31)24-11-6-3-7-12-24/h2-14,20,22H,15-19H2,1H3
InChIKeyRUJHWIOKLLQSMK-UHFFFAOYSA-N
XLogP6.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 67698632) is [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1CCC(CCn1cnc(-c3ccccc3)c1-c1ccccc1)C2.
What is the InChIKey of [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is RUJHWIOKLLQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-21(32)33-27-14-8-13-25-19-22(15-16-26(25)27)17-18-31-20-30-28(23-9-4-2-5-10-23)29(31)24-11-6-3-7-12-24/h2-14,20,22H,15-19H2,1H3.
What are the key properties of [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 436.56 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 67698632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).