1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

C29H29ClN6O3 — CID 121339576

About 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (PubChem CID 121339576) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
• PubChem CID: 121339576
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OC1CCOCC1
• InChI: InChI=1S/C29H29ClN6O3/c30-21-7-9-22(10-8-21)31-29(37)32-26-17-19(24-3-1-2-4-25(24)28-33-35-36-34-28)16-20(15-18-5-6-18)27(26)39-23-11-13-38-14-12-23/h1-4,7-10,16-18,23H,5-6,11-15H2,(H2,31,32,37)(H,33,34,35,36)
• InChIKey: YQHLCKZSHBGCKA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (CID 121339576) is 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OC1CCOCC1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

The InChIKey is YQHLCKZSHBGCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c30-21-7-9-22(10-8-21)31-29(37)32-26-17-19(24-3-1-2-4-25(24)28-33-35-36-34-28)16-20(15-18-5-6-18)27(26)39-23-11-13-38-14-12-23/h1-4,7-10,16-18,23H,5-6,11-15H2,(H2,31,32,37)(H,33,34,35,36).

What are the key properties of 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?

1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea has a molecular weight of 545.04 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is sourced from PubChem (CID 121339576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).