2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid

C38H42ClFN4O9 — CID 175074756

About 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175074756) has the molecular formula C38H42ClFN4O9 and a molecular weight of 753.22 g/mol. Its IUPAC name is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175074756
• Molecular Formula: C38H42ClFN4O9
• Molecular Weight: 753.22 g/mol
• Exact Mass: 752.26
• IUPAC Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN(CCO)CCO)c3)c2F)cc1OCc1ccc2nonc2c1
• InChI: InChI=1S/C38H42ClFN4O9/c39-31-19-28(21-41-34(22-47)38(48)49)35(51-23-25-9-10-32-33(17-25)43-53-42-32)20-36(31)52-24-27-6-4-8-30(37(27)40)26-5-3-7-29(18-26)50-16-2-1-11-44(12-14-45)13-15-46/h3-10,17-20,34,41,45-47H,1-2,11-16,21-24H2,(H,48,49)
• InChIKey: PHBYVZYYHXUZJO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 179.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.22
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid (CID 175074756) is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN(CCO)CCO)c3)c2F)cc1OCc1ccc2nonc2c1.

What is the InChIKey of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is PHBYVZYYHXUZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN4O9/c39-31-19-28(21-41-34(22-47)38(48)49)35(51-23-25-9-10-32-33(17-25)43-53-42-32)20-36(31)52-24-27-6-4-8-30(37(27)40)26-5-3-7-29(18-26)50-16-2-1-11-44(12-14-45)13-15-46/h3-10,17-20,34,41,45-47H,1-2,11-16,21-24H2,(H,48,49).

What are the key properties of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid?

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 753.22 g/mol, XLogP of 4.82, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175074756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).