6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid

C26H28N2O5 — CID 10527463

IUPAC6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
SMILESCCN(CC)c1ccc2nc3c4cc(OCCCCCC(=O)O)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C26H28N2O5/c1-3-28(4-2)17-9-12-21-23(14-17)33-24-16-22(29)19-11-10-18(15-20(19)26(24)27-21)32-13-7-5-6-8-25(30)31/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31)
InChIKeyPMBQDHQYMDEYIH-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.32
Rot. Bonds10

About 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid

6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid (PubChem CID 10527463) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
PubChem CID10527463
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
SMILESCCN(CC)c1ccc2nc3c4cc(OCCCCCC(=O)O)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C26H28N2O5/c1-3-28(4-2)17-9-12-21-23(14-17)33-24-16-22(29)19-11-10-18(15-20(19)26(24)27-21)32-13-7-5-6-8-25(30)31/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31)
InChIKeyPMBQDHQYMDEYIH-UHFFFAOYSA-N
XLogP5.32
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid?
The IUPAC name of 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid (CID 10527463) is 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid?
The canonical SMILES for 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid is CCN(CC)c1ccc2nc3c4cc(OCCCCCC(=O)O)ccc4c(=O)cc-3oc2c1.
What is the InChIKey of 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid?
The InChIKey is PMBQDHQYMDEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-28(4-2)17-9-12-21-23(14-17)33-24-16-22(29)19-11-10-18(15-20(19)26(24)27-21)32-13-7-5-6-8-25(30)31/h9-12,14-16H,3-8,13H2,1-2H3,(H,30,31).
What are the key properties of 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid?
6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid is sourced from PubChem (CID 10527463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).