3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

C22H32NO6P — CID 66642993

IUPAC3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(N)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C22H32NO6P/c1-6-22(7-2,30(24,25)26)29-18-10-15(3)19(16(4)11-18)12-17-8-9-21(20(23)13-17)28-14-27-5/h8-11,13H,6-7,12,14,23H2,1-5H3,(H2,24,25,26)
InChIKeyUNCOTHCAOURMPO-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.53
Rot. Bonds10

About 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (PubChem CID 66642993) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
PubChem CID66642993
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(N)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C22H32NO6P/c1-6-22(7-2,30(24,25)26)29-18-10-15(3)19(16(4)11-18)12-17-8-9-21(20(23)13-17)28-14-27-5/h8-11,13H,6-7,12,14,23H2,1-5H3,(H2,24,25,26)
InChIKeyUNCOTHCAOURMPO-UHFFFAOYSA-N
XLogP4.53
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
CID 87635083
5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
CID 91128599
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
CID 66762412
5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
CID 68955167
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
5-ethyl-2-(2-methoxyethoxy)aniline
CID 54853265
[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 90724788

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (CID 66642993) is 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(N)c2)c(C)c1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The InChIKey is UNCOTHCAOURMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-6-22(7-2,30(24,25)26)29-18-10-15(3)19(16(4)11-18)12-17-8-9-21(20(23)13-17)28-14-27-5/h8-11,13H,6-7,12,14,23H2,1-5H3,(H2,24,25,26).
What are the key properties of 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid has a molecular weight of 437.47 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 66642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).