1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea

C48H56N2O5 — CID 102250772

About 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea

1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea (PubChem CID 102250772) has the molecular formula C48H56N2O5 and a molecular weight of 740.98 g/mol. Its IUPAC name is 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea
• PubChem CID: 102250772
• Molecular Formula: C48H56N2O5
• Molecular Weight: 740.98 g/mol
• Exact Mass: 740.42
• IUPAC Name: 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C48H56N2O5/c1-5-23-52-44-35-15-12-16-36(44)30-38-18-14-20-40(46(38)54-25-7-3)32-42-28-34(33-49-48(51)50-43-21-10-9-11-22-43)27-41(47(42)55-26-8-4)31-39-19-13-17-37(29-35)45(39)53-24-6-2/h9-22,27-28H,5-8,23-26,29-33H2,1-4H3,(H2,49,50,51)
• InChIKey: CXONYKSXMGPRFF-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea?

The IUPAC name of 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea (CID 102250772) is 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea.

What is the SMILES notation for 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea?

The canonical SMILES for 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)C2.

What is the InChIKey of 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea?

The InChIKey is CXONYKSXMGPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O5/c1-5-23-52-44-35-15-12-16-36(44)30-38-18-14-20-40(46(38)54-25-7-3)32-42-28-34(33-49-48(51)50-43-21-10-9-11-22-43)27-41(47(42)55-26-8-4)31-39-19-13-17-37(29-35)45(39)53-24-6-2/h9-22,27-28H,5-8,23-26,29-33H2,1-4H3,(H2,49,50,51).

What are the key properties of 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea?

1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea has a molecular weight of 740.98 g/mol, XLogP of 10.84, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]urea is sourced from PubChem (CID 102250772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).