1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one

C32H45N3O3 — CID 176612018

IUPAC1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one
SMILESCCCCCC(=O)CCCCC1CCCC(c2ccc(/N=N/c3cc(C(NC)C(C)=O)ccc3O)cc2)C1
InChIInChI=1S/C32H45N3O3/c1-4-5-6-13-29(37)14-8-7-10-24-11-9-12-26(21-24)25-15-18-28(19-16-25)34-35-30-22-27(17-20-31(30)38)32(33-3)23(2)36/h15-20,22,24,26,32-33,38H,4-14,21H2,1-3H3/b35-34+
InChIKeyDBCJBUKERIYLOJ-XAHDOWKMSA-N
MW519.73 g/mol
LogP8.64
Rot. Bonds15

About 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one

1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one (PubChem CID 176612018) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one.

Molecular Properties

Compound Name1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one
PubChem CID176612018
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one
SMILESCCCCCC(=O)CCCCC1CCCC(c2ccc(/N=N/c3cc(C(NC)C(C)=O)ccc3O)cc2)C1
InChIInChI=1S/C32H45N3O3/c1-4-5-6-13-29(37)14-8-7-10-24-11-9-12-26(21-24)25-15-18-28(19-16-25)34-35-30-22-27(17-20-31(30)38)32(33-3)23(2)36/h15-20,22,24,26,32-33,38H,4-14,21H2,1-3H3/b35-34+
InChIKeyDBCJBUKERIYLOJ-XAHDOWKMSA-N
XLogP8.64
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one?
The IUPAC name of 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one (CID 176612018) is 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one.
What is the SMILES notation for 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one?
The canonical SMILES for 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one is CCCCCC(=O)CCCCC1CCCC(c2ccc(/N=N/c3cc(C(NC)C(C)=O)ccc3O)cc2)C1.
What is the InChIKey of 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one?
The InChIKey is DBCJBUKERIYLOJ-XAHDOWKMSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-4-5-6-13-29(37)14-8-7-10-24-11-9-12-26(21-24)25-15-18-28(19-16-25)34-35-30-22-27(17-20-31(30)38)32(33-3)23(2)36/h15-20,22,24,26,32-33,38H,4-14,21H2,1-3H3/b35-34+.
What are the key properties of 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one?
1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one has a molecular weight of 519.73 g/mol, XLogP of 8.64, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[2-hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one is sourced from PubChem (CID 176612018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).