2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium

C16H16Cl2O4P+ — CID 146579848

IUPAC2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium
SMILESC[P+](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/h2-4,7-9,22H,5-6H2,1H3,(H-,19,20,21)/p+1
InChIKeyDNONGMGXGPGYIJ-UHFFFAOYSA-O
MW374.18 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium

2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium (PubChem CID 146579848) has the molecular formula C16H16Cl2O4P+ and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium.

Molecular Properties

Compound Name2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium
PubChem CID146579848
Molecular FormulaC16H16Cl2O4P+
Molecular Weight374.18 g/mol
Exact Mass373.02
IUPAC Name2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium
SMILESC[P+](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/h2-4,7-9,22H,5-6H2,1H3,(H-,19,20,21)/p+1
InChIKeyDNONGMGXGPGYIJ-UHFFFAOYSA-O
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.82
H-Bond Donors ≤ 53
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-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 137391212
propanoic acid;trihydroxy-(3-hydroxyphenyl)phosphanium
CID 175329963
2,6-dichloro-4-[3-(4-chlorophenyl)-1-hydroxypropyl]benzoic acid
CID 59346775
CID 11251659
CID 11251659
2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 175512520
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
N-(3-hydroxyphenyl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51973354
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
benzene-1,3-diol;propane-1,2-diol
CID 158855100
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
CID 175047292
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium?
The IUPAC name of 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium (CID 146579848) is 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium.
What is the SMILES notation for 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium?
The canonical SMILES for 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium is C[P+](O)(CCc1cc(Cl)c(C(=O)O)c(Cl)c1)c1cccc(O)c1.
What is the InChIKey of 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium?
The InChIKey is DNONGMGXGPGYIJ-UHFFFAOYSA-O. 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/h2-4,7-9,22H,5-6H2,1H3,(H-,19,20,21)/p+1.
What are the key properties of 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium?
2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium has a molecular weight of 374.18 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-3,5-dichlorophenyl)ethyl-hydroxy-(3-hydroxyphenyl)-methylphosphanium is sourced from PubChem (CID 146579848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).