2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol

C27H24NO3P — CID 102498328

IUPAC2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C(Nc2ccccc2)P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H24NO3P/c1-18-16-19(2)26(29)23(17-18)27(28-20-10-4-3-5-11-20)32(30)25-15-9-7-13-22(25)21-12-6-8-14-24(21)31-32/h3-17,27-29H,1-2H3
InChIKeyGSSJIGWKOKONOS-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.78
Rot. Bonds4

About 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol

2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol (PubChem CID 102498328) has the molecular formula C27H24NO3P and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol
PubChem CID102498328
Molecular FormulaC27H24NO3P
Molecular Weight441.47 g/mol
Exact Mass441.15
IUPAC Name2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C(Nc2ccccc2)P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H24NO3P/c1-18-16-19(2)26(29)23(17-18)27(28-20-10-4-3-5-11-20)32(30)25-15-9-7-13-22(25)21-12-6-8-14-24(21)31-32/h3-17,27-29H,1-2H3
InChIKeyGSSJIGWKOKONOS-UHFFFAOYSA-N
XLogP6.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
CID 122234885
ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 159602454
[3-[hydroxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]naphthalen-2-yl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 126498091
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 71018079
(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone
CID 14366282
4-[[4-hydroxy-3-[(4-hydroxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]methyl]-2-[(4-hydroxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 149359269
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
6-hydroxy-9-methylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 139761151
methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate
CID 177077133
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777

Frequently Asked Questions

What is the IUPAC name of 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol?
The IUPAC name of 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol (CID 102498328) is 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(C(Nc2ccccc2)P2(=O)Oc3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol?
The InChIKey is GSSJIGWKOKONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO3P/c1-18-16-19(2)26(29)23(17-18)27(28-20-10-4-3-5-11-20)32(30)25-15-9-7-13-22(25)21-12-6-8-14-24(21)31-32/h3-17,27-29H,1-2H3.
What are the key properties of 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol?
2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol has a molecular weight of 441.47 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol is sourced from PubChem (CID 102498328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).