5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate

C31H37N5O4 — CID 166512675

IUPAC5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
SMILESCCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCOCC4)cc3C)cc2)cc1
InChIInChI=1S/C31H37N5O4/c1-3-31(37)40-20-6-4-5-19-39-29-14-11-27(12-15-29)33-32-25-7-9-26(10-8-25)34-35-30-16-13-28(23-24(30)2)36-17-21-38-22-18-36/h7-16,23H,3-6,17-22H2,1-2H3/b33-32+,35-34+
InChIKeyBNPOVNKGCJPZIT-VPHDGDOJSA-N
MW543.67 g/mol
LogP8.16
Rot. Bonds13

About 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate

5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate (PubChem CID 166512675) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate.

Molecular Properties

Compound Name5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
PubChem CID166512675
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
SMILESCCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCOCC4)cc3C)cc2)cc1
InChIInChI=1S/C31H37N5O4/c1-3-31(37)40-20-6-4-5-19-39-29-14-11-27(12-15-29)33-32-25-7-9-26(10-8-25)34-35-30-16-13-28(23-24(30)2)36-17-21-38-22-18-36/h7-16,23H,3-6,17-22H2,1-2H3/b33-32+,35-34+
InChIKeyBNPOVNKGCJPZIT-VPHDGDOJSA-N
XLogP8.16
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
CID 157055188
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
CID 156628727
8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
5-butoxy-2-[[4-[4-[4-[(4-butoxy-2-hydroxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenol;(4-butoxy-2-chlorophenyl)-[4-[4-[4-[(4-butoxy-2-chlorophenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[3-chloro-4-[[4-[4-[4-[[2-chloro-4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol;(4-hexoxyphenyl)-[4-[4-[4-[(4-hexoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[4-[[4-[4-[4-[[4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol
CID 159672556
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
CID 102186510
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The IUPAC name of 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate (CID 166512675) is 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate.
What is the SMILES notation for 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The canonical SMILES for 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate is CCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCOCC4)cc3C)cc2)cc1.
What is the InChIKey of 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The InChIKey is BNPOVNKGCJPZIT-VPHDGDOJSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-3-31(37)40-20-6-4-5-19-39-29-14-11-27(12-15-29)33-32-25-7-9-26(10-8-25)34-35-30-16-13-28(23-24(30)2)36-17-21-38-22-18-36/h7-16,23H,3-6,17-22H2,1-2H3/b33-32+,35-34+.
What are the key properties of 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate has a molecular weight of 543.67 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate is sourced from PubChem (CID 166512675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).