2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid

C26H21N3O3 — CID 69172282

IUPAC2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid
SMILESCN(C)c1ccc2nc3c4ccccc4/c(=N/c4ccc(CC(=O)O)cc4)cc-3oc2c1
InChIInChI=1S/C26H21N3O3/c1-29(2)18-11-12-21-23(14-18)32-24-15-22(19-5-3-4-6-20(19)26(24)28-21)27-17-9-7-16(8-10-17)13-25(30)31/h3-12,14-15H,13H2,1-2H3,(H,30,31)/b27-22+
InChIKeyTVYWHLRODIHCCT-HPNDGRJYSA-N
MW423.47 g/mol
LogP5.01
Rot. Bonds4

About 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid

2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid (PubChem CID 69172282) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid
PubChem CID69172282
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid
SMILESCN(C)c1ccc2nc3c4ccccc4/c(=N/c4ccc(CC(=O)O)cc4)cc-3oc2c1
InChIInChI=1S/C26H21N3O3/c1-29(2)18-11-12-21-23(14-18)32-24-15-22(19-5-3-4-6-20(19)26(24)28-21)27-17-9-7-16(8-10-17)13-25(30)31/h3-12,14-15H,13H2,1-2H3,(H,30,31)/b27-22+
InChIKeyTVYWHLRODIHCCT-HPNDGRJYSA-N
XLogP5.01
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid (CID 69172282) is 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid is CN(C)c1ccc2nc3c4ccccc4/c(=N/c4ccc(CC(=O)O)cc4)cc-3oc2c1.
What is the InChIKey of 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid?
The InChIKey is TVYWHLRODIHCCT-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-29(2)18-11-12-21-23(14-18)32-24-15-22(19-5-3-4-6-20(19)26(24)28-21)27-17-9-7-16(8-10-17)13-25(30)31/h3-12,14-15H,13H2,1-2H3,(H,30,31)/b27-22+.
What are the key properties of 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid?
2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid has a molecular weight of 423.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 69172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).