[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium

C21H25NO6P+ — CID 154073906

IUPAC[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCc1cc(C(C)(O)[PH+]=O)cc(C)c1Cc1ccc(O)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C21H24NO6P/c1-11-7-15(21(4,27)29-28)8-12(2)16(11)9-14-5-6-18(23)17(10-14)19(24)22-13(3)20(25)26/h5-8,10,13,23,27H,9H2,1-4H3,(H,22,24)(H,25,26)/p+1
InChIKeyFKNANTLJSINYGD-UHFFFAOYSA-O
MW418.41 g/mol
LogP2.99
Rot. Bonds7

About [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium

[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium (PubChem CID 154073906) has the molecular formula C21H25NO6P+ and a molecular weight of 418.41 g/mol. Its IUPAC name is [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium
PubChem CID154073906
Molecular FormulaC21H25NO6P+
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCc1cc(C(C)(O)[PH+]=O)cc(C)c1Cc1ccc(O)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C21H24NO6P/c1-11-7-15(21(4,27)29-28)8-12(2)16(11)9-14-5-6-18(23)17(10-14)19(24)22-13(3)20(25)26/h5-8,10,13,23,27H,9H2,1-4H3,(H,22,24)(H,25,26)/p+1
InChIKeyFKNANTLJSINYGD-UHFFFAOYSA-O
XLogP2.99
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium 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 [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium?
The IUPAC name of [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium (CID 154073906) is [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium.
What is the SMILES notation for [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium?
The canonical SMILES for [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium is Cc1cc(C(C)(O)[PH+]=O)cc(C)c1Cc1ccc(O)c(C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium?
The InChIKey is FKNANTLJSINYGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24NO6P/c1-11-7-15(21(4,27)29-28)8-12(2)16(11)9-14-5-6-18(23)17(10-14)19(24)22-13(3)20(25)26/h5-8,10,13,23,27H,9H2,1-4H3,(H,22,24)(H,25,26)/p+1.
What are the key properties of [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium?
[1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium has a molecular weight of 418.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-(1-carboxyethylcarbamoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]-1-hydroxyethyl]-oxophosphanium is sourced from PubChem (CID 154073906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).