2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C35H38Cl2N4O8 — CID 175074760

About 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175074760) has the molecular formula C35H38Cl2N4O8 and a molecular weight of 713.62 g/mol. Its IUPAC name is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175074760
• Molecular Formula: C35H38Cl2N4O8
• Molecular Weight: 713.62 g/mol
• Exact Mass: 712.21
• IUPAC Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)NCc1cc(Cl)c(OCC2(OCCCNCCO)C=CC=C(c3ccccc3)C2Cl)cc1OCc1ccc2nonc2c1
• InChI: InChI=1S/C35H38Cl2N4O8/c36-27-17-25(19-39-30(20-43)34(44)45)31(46-21-23-9-10-28-29(16-23)41-49-40-28)18-32(27)47-22-35(48-15-5-12-38-13-14-42)11-4-8-26(33(35)37)24-6-2-1-3-7-24/h1-4,6-11,16-18,30,33,38-39,42-43H,5,12-15,19-22H2,(H,44,45)
• InChIKey: HZZNKHULTFLBPB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 168.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175074760) is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1cc(Cl)c(OCC2(OCCCNCCO)C=CC=C(c3ccccc3)C2Cl)cc1OCc1ccc2nonc2c1.

What is the InChIKey of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is HZZNKHULTFLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N4O8/c36-27-17-25(19-39-30(20-43)34(44)45)31(46-21-23-9-10-28-29(16-23)41-49-40-28)18-32(27)47-22-35(48-15-5-12-38-13-14-42)11-4-8-26(33(35)37)24-6-2-1-3-7-24/h1-4,6-11,16-18,30,33,38-39,42-43H,5,12-15,19-22H2,(H,44,45).

What are the key properties of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 713.62 g/mol, XLogP of 4.36, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175074760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).