[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C22H31ClNO5P — CID 46204808

IUPAC[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIInChI=1S/C22H31ClNO5P/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-29-30(26,27)28/h6-11,14,25H,2-5,12-13,15-16,24H2,1H3,(H2,26,27,28)
InChIKeyVYKOHCADRJRQNT-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.47
Rot. Bonds12

About [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46204808) has the molecular formula C22H31ClNO5P and a molecular weight of 455.92 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46204808
Molecular FormulaC22H31ClNO5P
Molecular Weight455.92 g/mol
Exact Mass455.16
IUPAC Name[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIInChI=1S/C22H31ClNO5P/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-29-30(26,27)28/h6-11,14,25H,2-5,12-13,15-16,24H2,1H3,(H2,26,27,28)
InChIKeyVYKOHCADRJRQNT-UHFFFAOYSA-N
XLogP4.47
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46204808) is [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCCc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1.
What is the InChIKey of [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is VYKOHCADRJRQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClNO5P/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-29-30(26,27)28/h6-11,14,25H,2-5,12-13,15-16,24H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 455.92 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46204808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).