4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid

C30H22N2O6 — CID 102469977

About 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid

4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid (PubChem CID 102469977) has the molecular formula C30H22N2O6 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid.

Molecular Properties

• Compound Name: 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
• PubChem CID: 102469977
• Molecular Formula: C30H22N2O6
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
• SMILES: CCN(CC)c1ccc2nc3c4cc(C#Cc5ccc(C(=O)O)c(C(=O)O)c5)ccc4c(=O)cc-3oc2c1
• InChI: InChI=1S/C30H22N2O6/c1-3-32(4-2)19-9-12-24-26(15-19)38-27-16-25(33)20-10-7-17(13-22(20)28(27)31-24)5-6-18-8-11-21(29(34)35)23(14-18)30(36)37/h7-16H,3-4H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: CHIAHUYQBRRJGK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid?

The IUPAC name of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid (CID 102469977) is 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid.

What is the SMILES notation for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid?

The canonical SMILES for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid is CCN(CC)c1ccc2nc3c4cc(C#Cc5ccc(C(=O)O)c(C(=O)O)c5)ccc4c(=O)cc-3oc2c1.

What is the InChIKey of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid?

The InChIKey is CHIAHUYQBRRJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6/c1-3-32(4-2)19-9-12-24-26(15-19)38-27-16-25(33)20-10-7-17(13-22(20)28(27)31-24)5-6-18-8-11-21(29(34)35)23(14-18)30(36)37/h7-16H,3-4H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid?

4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid has a molecular weight of 506.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid is sourced from PubChem (CID 102469977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).