[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid

C21H20Cl2NO5PS — CID 71818399

IUPAC[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid
SMILESO=C(c1ccccc1Cc1cccs1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C21H20Cl2NO5PS/c22-18-8-7-15(13-19(18)23)20(30(27,28)29)9-10-24(26)21(25)17-6-2-1-4-14(17)12-16-5-3-11-31-16/h1-8,11,13,20,26H,9-10,12H2,(H2,27,28,29)
InChIKeyRNHFOWGQTCFQEC-UHFFFAOYSA-N
MW500.34 g/mol
LogP5.79
Rot. Bonds8

About [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid

[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid (PubChem CID 71818399) has the molecular formula C21H20Cl2NO5PS and a molecular weight of 500.34 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid
PubChem CID71818399
Molecular FormulaC21H20Cl2NO5PS
Molecular Weight500.34 g/mol
Exact Mass499.02
IUPAC Name[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid
SMILESO=C(c1ccccc1Cc1cccs1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C21H20Cl2NO5PS/c22-18-8-7-15(13-19(18)23)20(30(27,28)29)9-10-24(26)21(25)17-6-2-1-4-14(17)12-16-5-3-11-31-16/h1-8,11,13,20,26H,9-10,12H2,(H2,27,28,29)
InChIKeyRNHFOWGQTCFQEC-UHFFFAOYSA-N
XLogP5.79
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic 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 [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid (CID 71818399) is [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid is O=C(c1ccccc1Cc1cccs1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid?
The InChIKey is RNHFOWGQTCFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2NO5PS/c22-18-8-7-15(13-19(18)23)20(30(27,28)29)9-10-24(26)21(25)17-6-2-1-4-14(17)12-16-5-3-11-31-16/h1-8,11,13,20,26H,9-10,12H2,(H2,27,28,29).
What are the key properties of [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid?
[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid has a molecular weight of 500.34 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid is sourced from PubChem (CID 71818399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).