2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid

C16H15Cl2O4P — CID 137391212

IUPAC2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
SMILESCP(=O)(CCc1cc(Cl)c(C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C16H15Cl2O4P/c1-23(22,12-4-2-3-11(19)9-12)6-5-10-7-13(17)15(16(20)21)14(18)8-10/h2-4,7-9,19H,5-6H2,1H3,(H,20,21)
InChIKeyBOSPHXFYYSFYDP-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.26
Rot. Bonds5

About 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid

2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid (PubChem CID 137391212) has the molecular formula C16H15Cl2O4P and a molecular weight of 373.17 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
PubChem CID137391212
Molecular FormulaC16H15Cl2O4P
Molecular Weight373.17 g/mol
Exact Mass372.01
IUPAC Name2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
SMILESCP(=O)(CCc1cc(Cl)c(C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C16H15Cl2O4P/c1-23(22,12-4-2-3-11(19)9-12)6-5-10-7-13(17)15(16(20)21)14(18)8-10/h2-4,7-9,19H,5-6H2,1H3,(H,20,21)
InChIKeyBOSPHXFYYSFYDP-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 175512520
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
CID 175047292
2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium
CID 146579848
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
3-dimethylphosphorylphenol
CID 23423070
(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 150627948
CID 11251659
CID 11251659
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
4-amino-4-[hydroxy-[2-(3-methylphenyl)ethyl]phosphoryl]butanoic acid
CID 151655394
1-(dimethylphosphorylmethyl)-N-(3-hydroxyphenyl)azetidine-3-carboxamide
CID 166390735
2-[2-(2,4-dihydroxyphenyl)ethyl]-6-hydroxybenzoic acid
CID 24886444
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid (CID 137391212) is 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid is CP(=O)(CCc1cc(Cl)c(C(=O)O)c(Cl)c1)c1cccc(O)c1.
What is the InChIKey of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The InChIKey is BOSPHXFYYSFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2O4P/c1-23(22,12-4-2-3-11(19)9-12)6-5-10-7-13(17)15(16(20)21)14(18)8-10/h2-4,7-9,19H,5-6H2,1H3,(H,20,21).
What are the key properties of 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid has a molecular weight of 373.17 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid is sourced from PubChem (CID 137391212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).