3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid

C25H31FNO4PS — CID 53232998

IUPAC3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(OCCCCCc2ccccc2)cc(-c2ccc(F)s2)c1
InChIInChI=1S/C25H31FNO4PS/c26-25-12-11-24(33-25)22-16-21(19-27-13-7-15-32(28,29)30)17-23(18-22)31-14-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-12,16-18,27H,2,5-7,10,13-15,19H2,(H2,28,29,30)
InChIKeySNJUAKSZEWTECQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP6.00
Rot. Bonds14

About 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid

3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid (PubChem CID 53232998) has the molecular formula C25H31FNO4PS and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
PubChem CID53232998
Molecular FormulaC25H31FNO4PS
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(OCCCCCc2ccccc2)cc(-c2ccc(F)s2)c1
InChIInChI=1S/C25H31FNO4PS/c26-25-12-11-24(33-25)22-16-21(19-27-13-7-15-32(28,29)30)17-23(18-22)31-14-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-12,16-18,27H,2,5-7,10,13-15,19H2,(H2,28,29,30)
InChIKeySNJUAKSZEWTECQ-UHFFFAOYSA-N
XLogP6.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.00
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-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[3-(furan-2-yl)-4-[5-(3-methoxyphenyl)pentoxy]phenyl]methylamino]propylphosphonic acid
CID 71599560
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
12-phenoxydodecylphosphonic acid
CID 102430070
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599734
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
CID 78324859

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid (CID 53232998) is 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(OCCCCCc2ccccc2)cc(-c2ccc(F)s2)c1.
What is the InChIKey of 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid?
The InChIKey is SNJUAKSZEWTECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FNO4PS/c26-25-12-11-24(33-25)22-16-21(19-27-13-7-15-32(28,29)30)17-23(18-22)31-14-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-12,16-18,27H,2,5-7,10,13-15,19H2,(H2,28,29,30).
What are the key properties of 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid?
3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid has a molecular weight of 491.57 g/mol, XLogP of 6.00, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 53232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).