[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid

C18H16ClO3P — CID 10383023

IUPAC[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C18H16ClO3P/c19-15-10-8-13(9-11-15)12-18(23(20,21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18H,12H2,(H2,20,21,22)
InChIKeyMFRGSBVJDFOSTN-UHFFFAOYSA-N
MW346.75 g/mol
LogP4.95
Rot. Bonds4

About [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid

[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid (PubChem CID 10383023) has the molecular formula C18H16ClO3P and a molecular weight of 346.75 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid
PubChem CID10383023
Molecular FormulaC18H16ClO3P
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C18H16ClO3P/c19-15-10-8-13(9-11-15)12-18(23(20,21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18H,12H2,(H2,20,21,22)
InChIKeyMFRGSBVJDFOSTN-UHFFFAOYSA-N
XLogP4.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 54.95
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 [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid?
The IUPAC name of [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid (CID 10383023) is [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid.
What is the SMILES notation for [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid?
The canonical SMILES for [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid is O=P(O)(O)C(Cc1ccc(Cl)cc1)c1cccc2ccccc12.
What is the InChIKey of [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid?
The InChIKey is MFRGSBVJDFOSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClO3P/c19-15-10-8-13(9-11-15)12-18(23(20,21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18H,12H2,(H2,20,21,22).
What are the key properties of [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid?
[2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid has a molecular weight of 346.75 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1-naphthalen-1-ylethyl]phosphonic acid is sourced from PubChem (CID 10383023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).