1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C28H30N2O3 — CID 58664642

About 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 58664642) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
• PubChem CID: 58664642
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)NCCOc2ccc(C(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C28H30N2O3/c1-20(2)23-11-8-12-24(19-23)28(3,4)30-27(32)29-17-18-33-25-15-13-22(14-16-25)26(31)21-9-6-5-7-10-21/h5-16,19H,1,17-18H2,2-4H3,(H2,29,30,32)
• InChIKey: LHMQZRQICDIKER-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The IUPAC name of 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 58664642) is 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The canonical SMILES for 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCCOc2ccc(C(=O)c3ccccc3)cc2)c1.

What is the InChIKey of 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The InChIKey is LHMQZRQICDIKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(2)23-11-8-12-24(19-23)28(3,4)30-27(32)29-17-18-33-25-15-13-22(14-16-25)26(31)21-9-6-5-7-10-21/h5-16,19H,1,17-18H2,2-4H3,(H2,29,30,32).

What are the key properties of 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 442.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 58664642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).