4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

C76H120ClN5O13 — CID 160762550

About 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (PubChem CID 160762550) has the molecular formula C76H120ClN5O13 and a molecular weight of 1347.27 g/mol. Its IUPAC name is 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
• PubChem CID: 160762550
• Molecular Formula: C76H120ClN5O13
• Molecular Weight: 1347.27 g/mol
• Exact Mass: 1345.86
• IUPAC Name: 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
• SMILES: C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1.C[C@H](Cc1ccc(OCCCCN2CCOCC2)c(OCCCCN2CCOCC2)c1)[C@@H](C)Cc1ccc(OCCCCN2CCOCC2)c(OCCCCN2CCOCC2)c1.ClCCCCN1CCOCC1
• InChI: InChI=1S/C50H82N4O8.C18H22O4.C8H16ClNO/c1-43(39-45-11-13-47(59-27-7-3-15-51-19-31-55-32-20-51)49(41-45)61-29-9-5-17-53-23-35-57-36-24-53)44(2)40-46-12-14-48(60-28-8-4-16-52-21-33-56-34-22-52)50(42-46)62-30-10-6-18-54-25-37-58-38-26-54;1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14;9-3-1-2-4-10-5-7-11-8-6-10/h11-14,41-44H,3-10,15-40H2,1-2H3;3-6,9-12,19-22H,7-8H2,1-2H3;1-8H2/t43-,44+;11-,12+
• InChIKey: RYGFMGFLFBIIPC-AQFVMBKISA-N
• XLogP: 11.61
• TPSA: 180.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.27
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?

The IUPAC name of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (CID 160762550) is 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.

What is the SMILES notation for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?

The canonical SMILES for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1.C[C@H](Cc1ccc(OCCCCN2CCOCC2)c(OCCCCN2CCOCC2)c1)[C@@H](C)Cc1ccc(OCCCCN2CCOCC2)c(OCCCCN2CCOCC2)c1.ClCCCCN1CCOCC1.

What is the InChIKey of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?

The InChIKey is RYGFMGFLFBIIPC-AQFVMBKISA-N. The full InChI is InChI=1S/C50H82N4O8.C18H22O4.C8H16ClNO/c1-43(39-45-11-13-47(59-27-7-3-15-51-19-31-55-32-20-51)49(41-45)61-29-9-5-17-53-23-35-57-36-24-53)44(2)40-46-12-14-48(60-28-8-4-16-52-21-33-56-34-22-52)50(42-46)62-30-10-6-18-54-25-37-58-38-26-54;1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14;9-3-1-2-4-10-5-7-11-8-6-10/h11-14,41-44H,3-10,15-40H2,1-2H3;3-6,9-12,19-22H,7-8H2,1-2H3;1-8H2/t43-,44+;11-,12+;.

What are the key properties of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?

4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol has a molecular weight of 1347.27 g/mol, XLogP of 11.61, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is sourced from PubChem (CID 160762550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).