[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid

C22H28NO5P — CID 172796094

IUPAC[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid
SMILESCC(=CCN(C)C1CC(C)(P(=O)(O)O)C(=O)O1)CCc1ccc2ccccc2c1
InChIInChI=1S/C22H28NO5P/c1-16(8-9-17-10-11-18-6-4-5-7-19(18)14-17)12-13-23(3)20-15-22(2,21(24)28-20)29(25,26)27/h4-7,10-12,14,20H,8-9,13,15H2,1-3H3,(H2,25,26,27)
InChIKeyFIPVWLORQFCROE-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.86
Rot. Bonds7

About [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid

[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid (PubChem CID 172796094) has the molecular formula C22H28NO5P and a molecular weight of 417.44 g/mol. Its IUPAC name is [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid
PubChem CID172796094
Molecular FormulaC22H28NO5P
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid
SMILESCC(=CCN(C)C1CC(C)(P(=O)(O)O)C(=O)O1)CCc1ccc2ccccc2c1
InChIInChI=1S/C22H28NO5P/c1-16(8-9-17-10-11-18-6-4-5-7-19(18)14-17)12-13-23(3)20-15-22(2,21(24)28-20)29(25,26)27/h4-7,10-12,14,20H,8-9,13,15H2,1-3H3,(H2,25,26,27)
InChIKeyFIPVWLORQFCROE-UHFFFAOYSA-N
XLogP3.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
CID 54273551
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
(E)-2-methyl-5-naphthalen-2-ylpent-2-enal
CID 10704370
[(E)-2,4-dinaphthalen-2-ylbut-1-enyl] formate
CID 88580923
(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione
CID 23387702
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
N-methyl-3-naphthalen-2-ylpropanamide
CID 47293107
naphthalen-2-ylmethylphosphonic acid
CID 3696145
1-[3-(2-naphthalen-2-ylethyl)-3,4-dihydro-2H-pyrrol-5-yl]ethanone
CID 129215636
1,3-dinaphthalen-2-ylprop-1-enyl acetate
CID 68974675
N-methyl-4-naphthalen-2-ylbutanehydrazide
CID 116845183
trans-(1S,2S)-N,N,2-trimethyl-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 102346585

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid?
The IUPAC name of [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid (CID 172796094) is [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid.
What is the SMILES notation for [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid?
The canonical SMILES for [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid is CC(=CCN(C)C1CC(C)(P(=O)(O)O)C(=O)O1)CCc1ccc2ccccc2c1.
What is the InChIKey of [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid?
The InChIKey is FIPVWLORQFCROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO5P/c1-16(8-9-17-10-11-18-6-4-5-7-19(18)14-17)12-13-23(3)20-15-22(2,21(24)28-20)29(25,26)27/h4-7,10-12,14,20H,8-9,13,15H2,1-3H3,(H2,25,26,27).
What are the key properties of [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid?
[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid has a molecular weight of 417.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid is sourced from PubChem (CID 172796094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).