2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one

C30H37NO4 — CID 70294202

IUPAC2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one
SMILESCCN(CCCCCCOC1CCCCO1)c1ccc(C=Cc2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C30H37NO4/c1-2-31(20-8-3-4-9-21-33-30-13-7-10-22-34-30)25-17-14-24(15-18-25)16-19-26-23-28(32)27-11-5-6-12-29(27)35-26/h5-6,11-12,14-19,23,30H,2-4,7-10,13,20-22H2,1H3
InChIKeyREPPOWBPJANACN-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.89
Rot. Bonds12

About 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one

2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one (PubChem CID 70294202) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one.

Molecular Properties

Compound Name2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one
PubChem CID70294202
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one
SMILESCCN(CCCCCCOC1CCCCO1)c1ccc(C=Cc2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C30H37NO4/c1-2-31(20-8-3-4-9-21-33-30-13-7-10-22-34-30)25-17-14-24(15-18-25)16-19-26-23-28(32)27-11-5-6-12-29(27)35-26/h5-6,11-12,14-19,23,30H,2-4,7-10,13,20-22H2,1H3
InChIKeyREPPOWBPJANACN-UHFFFAOYSA-N
XLogP6.89
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one?
The IUPAC name of 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one (CID 70294202) is 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one.
What is the SMILES notation for 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one?
The canonical SMILES for 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one is CCN(CCCCCCOC1CCCCO1)c1ccc(C=Cc2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one?
The InChIKey is REPPOWBPJANACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-2-31(20-8-3-4-9-21-33-30-13-7-10-22-34-30)25-17-14-24(15-18-25)16-19-26-23-28(32)27-11-5-6-12-29(27)35-26/h5-6,11-12,14-19,23,30H,2-4,7-10,13,20-22H2,1H3.
What are the key properties of 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one?
2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one has a molecular weight of 475.63 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[ethyl-[6-(oxan-2-yloxy)hexyl]amino]phenyl]ethenyl]chromen-4-one is sourced from PubChem (CID 70294202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).