[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid

C16H19O4P — CID 174539550

IUPAC[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid
SMILESCCc1ccc(Cc2ccc(P(=O)(O)O)cc2OC)cc1
InChIInChI=1S/C16H19O4P/c1-3-12-4-6-13(7-5-12)10-14-8-9-15(21(17,18)19)11-16(14)20-2/h4-9,11H,3,10H2,1-2H3,(H2,17,18,19)
InChIKeyPHEXOKVZGFWPAK-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.65
Rot. Bonds5

About [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid

[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid (PubChem CID 174539550) has the molecular formula C16H19O4P and a molecular weight of 306.30 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid
PubChem CID174539550
Molecular FormulaC16H19O4P
Molecular Weight306.30 g/mol
Exact Mass306.10
IUPAC Name[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid
SMILESCCc1ccc(Cc2ccc(P(=O)(O)O)cc2OC)cc1
InChIInChI=1S/C16H19O4P/c1-3-12-4-6-13(7-5-12)10-14-8-9-15(21(17,18)19)11-16(14)20-2/h4-9,11H,3,10H2,1-2H3,(H2,17,18,19)
InChIKeyPHEXOKVZGFWPAK-UHFFFAOYSA-N
XLogP2.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid?
The IUPAC name of [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid (CID 174539550) is [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid.
What is the SMILES notation for [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid?
The canonical SMILES for [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid is CCc1ccc(Cc2ccc(P(=O)(O)O)cc2OC)cc1.
What is the InChIKey of [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid?
The InChIKey is PHEXOKVZGFWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O4P/c1-3-12-4-6-13(7-5-12)10-14-8-9-15(21(17,18)19)11-16(14)20-2/h4-9,11H,3,10H2,1-2H3,(H2,17,18,19).
What are the key properties of [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid?
[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid has a molecular weight of 306.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid is sourced from PubChem (CID 174539550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).