methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate

C27H38N4O5 — CID 76699827

IUPACmethyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/C(C(=O)OC)=C1C=CC=CN1C
InChIInChI=1S/C27H38N4O5/c1-5-7-15-35-24-20-23(31-13-17-34-18-14-31)25(36-16-8-6-2)19-21(24)28-29-26(27(32)33-4)22-11-9-10-12-30(22)3/h9-12,19-20H,5-8,13-18H2,1-4H3/b26-22?,29-28+
InChIKeyHUUUAGQCGHICCG-UUTOMSJKSA-N
MW498.62 g/mol
LogP5.36
Rot. Bonds12

About methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate

methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate (PubChem CID 76699827) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate
PubChem CID76699827
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Namemethyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/C(C(=O)OC)=C1C=CC=CN1C
InChIInChI=1S/C27H38N4O5/c1-5-7-15-35-24-20-23(31-13-17-34-18-14-31)25(36-16-8-6-2)19-21(24)28-29-26(27(32)33-4)22-11-9-10-12-30(22)3/h9-12,19-20H,5-8,13-18H2,1-4H3/b26-22?,29-28+
InChIKeyHUUUAGQCGHICCG-UUTOMSJKSA-N
XLogP5.36
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.36
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate?
The IUPAC name of methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate (CID 76699827) is methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate.
What is the SMILES notation for methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate?
The canonical SMILES for methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate is CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/C(C(=O)OC)=C1C=CC=CN1C.
What is the InChIKey of methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate?
The InChIKey is HUUUAGQCGHICCG-UUTOMSJKSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-5-7-15-35-24-20-23(31-13-17-34-18-14-31)25(36-16-8-6-2)19-21(24)28-29-26(27(32)33-4)22-11-9-10-12-30(22)3/h9-12,19-20H,5-8,13-18H2,1-4H3/b26-22?,29-28+.
What are the key properties of methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate?
methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate has a molecular weight of 498.62 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate is sourced from PubChem (CID 76699827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).