1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

C32H29FN6O2 — CID 86764314

About 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (PubChem CID 86764314) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
• PubChem CID: 86764314
• Molecular Formula: C32H29FN6O2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
• SMILES: CCCOc1c(C/C=C/c2ccccc2)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C32H29FN6O2/c1-2-19-41-30-23(14-10-13-22-11-4-3-5-12-22)20-24(25-15-6-7-16-26(25)31-36-38-39-37-31)21-29(30)35-32(40)34-28-18-9-8-17-27(28)33/h3-13,15-18,20-21H,2,14,19H2,1H3,(H2,34,35,40)(H,36,37,38,39)/b13-10+
• InChIKey: DNLRSKNGLBVRAV-JLHYYAGUSA-N
• XLogP: 7.36
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (CID 86764314) is 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is CCCOc1c(C/C=C/c2ccccc2)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccccc1F.

What is the InChIKey of 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The InChIKey is DNLRSKNGLBVRAV-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-2-19-41-30-23(14-10-13-22-11-4-3-5-12-22)20-24(25-15-6-7-16-26(25)31-36-38-39-37-31)21-29(30)35-32(40)34-28-18-9-8-17-27(28)33/h3-13,15-18,20-21H,2,14,19H2,1H3,(H2,34,35,40)(H,36,37,38,39)/b13-10+.

What are the key properties of 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea has a molecular weight of 548.62 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is sourced from PubChem (CID 86764314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).