(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid

C20H20NO3P — CID 70179461

IUPAC(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid
SMILESCc1ccc(-c2ccccc2)c(N(c2ccccc2)P(=O)(O)O)c1C
InChIInChI=1S/C20H20NO3P/c1-15-13-14-19(17-9-5-3-6-10-17)20(16(15)2)21(25(22,23)24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyQLKILKMICRDKNC-UHFFFAOYSA-N
MW353.36 g/mol
LogP5.20
Rot. Bonds4

About (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid

(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid (PubChem CID 70179461) has the molecular formula C20H20NO3P and a molecular weight of 353.36 g/mol. Its IUPAC name is (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid.

Molecular Properties

Compound Name(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid
PubChem CID70179461
Molecular FormulaC20H20NO3P
Molecular Weight353.36 g/mol
Exact Mass353.12
IUPAC Name(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid
SMILESCc1ccc(-c2ccccc2)c(N(c2ccccc2)P(=O)(O)O)c1C
InChIInChI=1S/C20H20NO3P/c1-15-13-14-19(17-9-5-3-6-10-17)20(16(15)2)21(25(22,23)24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyQLKILKMICRDKNC-UHFFFAOYSA-N
XLogP5.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.36
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid?
The IUPAC name of (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid (CID 70179461) is (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid.
What is the SMILES notation for (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid?
The canonical SMILES for (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid is Cc1ccc(-c2ccccc2)c(N(c2ccccc2)P(=O)(O)O)c1C.
What is the InChIKey of (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid?
The InChIKey is QLKILKMICRDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO3P/c1-15-13-14-19(17-9-5-3-6-10-17)20(16(15)2)21(25(22,23)24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H2,22,23,24).
What are the key properties of (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid?
(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid has a molecular weight of 353.36 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid is sourced from PubChem (CID 70179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).