[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid

C17H18Cl2FO4P — CID 15942272

IUPAC[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCP(=O)(O)O)cc2Cl)ccc1F
InChIInChI=1S/C17H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)20)6-14-15(18)7-12(8-16(14)19)24-9-25(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3,(H2,21,22,23)
InChIKeyGWCLMBNYBRSIDU-UHFFFAOYSA-N
MW407.21 g/mol
LogP5.36
Rot. Bonds6

About [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid

[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid (PubChem CID 15942272) has the molecular formula C17H18Cl2FO4P and a molecular weight of 407.21 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid
PubChem CID15942272
Molecular FormulaC17H18Cl2FO4P
Molecular Weight407.21 g/mol
Exact Mass406.03
IUPAC Name[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCP(=O)(O)O)cc2Cl)ccc1F
InChIInChI=1S/C17H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)20)6-14-15(18)7-12(8-16(14)19)24-9-25(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3,(H2,21,22,23)
InChIKeyGWCLMBNYBRSIDU-UHFFFAOYSA-N
XLogP5.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.21
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid (CID 15942272) is [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid is CC(C)c1cc(Cc2c(Cl)cc(OCP(=O)(O)O)cc2Cl)ccc1F.
What is the InChIKey of [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid?
The InChIKey is GWCLMBNYBRSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)20)6-14-15(18)7-12(8-16(14)19)24-9-25(21,22)23/h3-5,7-8,10H,6,9H2,1-2H3,(H2,21,22,23).
What are the key properties of [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid?
[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid has a molecular weight of 407.21 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 15942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).