4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid

C26H34NO5P — CID 71599731

IUPAC4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid
SMILESCC(CCNCc1ccc(OCCCCCc2ccccc2)c(-c2ccco2)c1)P(=O)(O)O
InChIInChI=1S/C26H34NO5P/c1-21(33(28,29)30)15-16-27-20-23-13-14-26(24(19-23)25-12-8-18-32-25)31-17-7-3-6-11-22-9-4-2-5-10-22/h2,4-5,8-10,12-14,18-19,21,27H,3,6-7,11,15-17,20H2,1H3,(H2,28,29,30)
InChIKeyIXHIAAUHCQDHBW-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.78
Rot. Bonds14

About 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid

4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid (PubChem CID 71599731) has the molecular formula C26H34NO5P and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid.

Molecular Properties

Compound Name4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid
PubChem CID71599731
Molecular FormulaC26H34NO5P
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid
SMILESCC(CCNCc1ccc(OCCCCCc2ccccc2)c(-c2ccco2)c1)P(=O)(O)O
InChIInChI=1S/C26H34NO5P/c1-21(33(28,29)30)15-16-27-20-23-13-14-26(24(19-23)25-12-8-18-32-25)31-17-7-3-6-11-22-9-4-2-5-10-22/h2,4-5,8-10,12-14,18-19,21,27H,3,6-7,11,15-17,20H2,1H3,(H2,28,29,30)
InChIKeyIXHIAAUHCQDHBW-UHFFFAOYSA-N
XLogP5.78
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.78
H-Bond Donors ≤ 53
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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Related Compounds

3-[[3-(furan-2-yl)-4-[5-(3-methoxyphenyl)pentoxy]phenyl]methylamino]propylphosphonic acid
CID 71599560
3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599734
3-[[4-[3-[3-fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599220
1-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238480
bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium
CID 90181603
2-[2-(3-phenylpropoxy)phenyl]furan
CID 168524939
N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride
CID 19930265
3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598765
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
N-[[6-(furan-3-yl)-5-(5-phenylpentoxy)-2-pyridinyl]methyl]propan-1-amine
CID 173472161
1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53237788

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid?
The IUPAC name of 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid (CID 71599731) is 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid.
What is the SMILES notation for 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid?
The canonical SMILES for 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid is CC(CCNCc1ccc(OCCCCCc2ccccc2)c(-c2ccco2)c1)P(=O)(O)O.
What is the InChIKey of 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid?
The InChIKey is IXHIAAUHCQDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34NO5P/c1-21(33(28,29)30)15-16-27-20-23-13-14-26(24(19-23)25-12-8-18-32-25)31-17-7-3-6-11-22-9-4-2-5-10-22/h2,4-5,8-10,12-14,18-19,21,27H,3,6-7,11,15-17,20H2,1H3,(H2,28,29,30).
What are the key properties of 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid?
4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid has a molecular weight of 471.53 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid is sourced from PubChem (CID 71599731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).