cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea

C31H38N2O3 — CID 143934902

About cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea

cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea (PubChem CID 143934902) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea.

Molecular Properties

• Compound Name: cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea
• PubChem CID: 143934902
• Molecular Formula: C31H38N2O3
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.29
• IUPAC Name: cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea
• SMILES: C1CCCC1.CCC(NC(=O)Nc1ccc(-c2ccccc2)cc1)C(C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H28N2O3.C5H10/c1-3-23(18(2)21-11-14-24-25(17-21)31-16-15-30-24)28-26(29)27-22-12-9-20(10-13-22)19-7-5-4-6-8-19;1-2-4-5-3-1/h4-14,17-18,23H,3,15-16H2,1-2H3,(H2,27,28,29);1-5H2
• InChIKey: JBHBQBANSIMYAA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea?

The IUPAC name of cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea (CID 143934902) is cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea.

What is the SMILES notation for cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea?

The canonical SMILES for cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea is C1CCCC1.CCC(NC(=O)Nc1ccc(-c2ccccc2)cc1)C(C)c1ccc2c(c1)OCCO2.

What is the InChIKey of cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea?

The InChIKey is JBHBQBANSIMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3.C5H10/c1-3-23(18(2)21-11-14-24-25(17-21)31-16-15-30-24)28-26(29)27-22-12-9-20(10-13-22)19-7-5-4-6-8-19;1-2-4-5-3-1/h4-14,17-18,23H,3,15-16H2,1-2H3,(H2,27,28,29);1-5H2.

What are the key properties of cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea?

cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea has a molecular weight of 486.66 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentane;1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-3-yl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 143934902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).