1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea

C29H32N2O2 — CID 46911435

IUPAC1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea
SMILESCCCCCc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIInChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32)
InChIKeyASCJIAKBYVUVNZ-UHFFFAOYSA-N
MW440.59 g/mol
LogP8.60
Rot. Bonds8

About 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea

1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea (PubChem CID 46911435) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea
PubChem CID46911435
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea
SMILESCCCCCc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIInChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32)
InChIKeyASCJIAKBYVUVNZ-UHFFFAOYSA-N
XLogP8.60
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea (CID 46911435) is 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea is CCCCCc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1.
What is the InChIKey of 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea?
The InChIKey is ASCJIAKBYVUVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-4-5-6-10-21-15-17-23(18-16-21)30-29(32)31-26-14-9-11-22-19-27(33-28(22)26)25-13-8-7-12-24(25)20(2)3/h7-9,11-20H,4-6,10H2,1-3H3,(H2,30,31,32).
What are the key properties of 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea?
1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea has a molecular weight of 440.59 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylphenyl)-3-[2-(2-propan-2-ylphenyl)-1-benzofuran-7-yl]urea is sourced from PubChem (CID 46911435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).