4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol

C25H19ClNO3P — CID 90334253

IUPAC4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
SMILESNc1ccc(C(Cl)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H19ClNO3P/c26-25(17-9-13-19(27)14-10-17,18-11-15-20(28)16-12-18)31(29)24-8-4-2-6-22(24)21-5-1-3-7-23(21)30-31/h1-16,28H,27H2
InChIKeyPECZZUKBMISUIY-UHFFFAOYSA-N
MW447.86 g/mol
LogP6.08
Rot. Bonds3

About 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol

4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol (PubChem CID 90334253) has the molecular formula C25H19ClNO3P and a molecular weight of 447.86 g/mol. Its IUPAC name is 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
PubChem CID90334253
Molecular FormulaC25H19ClNO3P
Molecular Weight447.86 g/mol
Exact Mass447.08
IUPAC Name4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
SMILESNc1ccc(C(Cl)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H19ClNO3P/c26-25(17-9-13-19(27)14-10-17,18-11-15-20(28)16-12-18)31(29)24-8-4-2-6-22(24)21-5-1-3-7-23(21)30-31/h1-16,28H,27H2
InChIKeyPECZZUKBMISUIY-UHFFFAOYSA-N
XLogP6.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.86
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol?
The IUPAC name of 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol (CID 90334253) is 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol.
What is the SMILES notation for 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol?
The canonical SMILES for 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol is Nc1ccc(C(Cl)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol?
The InChIKey is PECZZUKBMISUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClNO3P/c26-25(17-9-13-19(27)14-10-17,18-11-15-20(28)16-12-18)31(29)24-8-4-2-6-22(24)21-5-1-3-7-23(21)30-31/h1-16,28H,27H2.
What are the key properties of 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol?
4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol has a molecular weight of 447.86 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol is sourced from PubChem (CID 90334253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).