[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid

C14H17NO6P2 — CID 5277504

IUPAC[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyZZAHNSHQUCHSBD-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.45
Rot. Bonds6

About [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid

[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid (PubChem CID 5277504) has the molecular formula C14H17NO6P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid
PubChem CID5277504
Molecular FormulaC14H17NO6P2
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Name[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyZZAHNSHQUCHSBD-UHFFFAOYSA-N
XLogP2.45
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid (CID 5277504) is [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid?
The InChIKey is ZZAHNSHQUCHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)10-15-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid?
[2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid has a molecular weight of 357.24 g/mol, XLogP of 2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylanilino)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 5277504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).