3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid

C27H27FNO4P — CID 44553757

IUPAC3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C27H27FNO4P/c28-24-15-19(18-29-13-4-14-34(30,31)32)7-9-23(24)26-17-20-16-22(8-10-25(20)33-26)27(11-12-27)21-5-2-1-3-6-21/h1-3,5-10,15-17,29H,4,11-14,18H2,(H2,30,31,32)
InChIKeyMCSNTLJFGTZWDA-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.98
Rot. Bonds9

About 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid

3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid (PubChem CID 44553757) has the molecular formula C27H27FNO4P and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid
PubChem CID44553757
Molecular FormulaC27H27FNO4P
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C27H27FNO4P/c28-24-15-19(18-29-13-4-14-34(30,31)32)7-9-23(24)26-17-20-16-22(8-10-25(20)33-26)27(11-12-27)21-5-2-1-3-6-21/h1-3,5-10,15-17,29H,4,11-14,18H2,(H2,30,31,32)
InChIKeyMCSNTLJFGTZWDA-UHFFFAOYSA-N
XLogP5.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[4-(5-Cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid
CID 16736332
3-[[4-(5-Benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid
CID 16736751
1-[[3-Fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 44537852
3-Fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 44553596
1-[[3-Fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 44553760
3-[[4-(5-Benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid
CID 58415408
3-[2-[(3-fluorophenyl)methyl]-1-benzofuran-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193815
N-(2-cyanoethyl)-3-[2-[(3,4-difluorophenyl)methyl]-1-benzofuran-7-yl]benzamide
CID 59193908
N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide
CID 59193993
1-(2-fluorophenyl)-N-[[5-methyl-3-(4-methylphenyl)-1-benzofuran-2-yl]methyl]methanamine
CID 67850299
3-[[4-[2-(3,4-Dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 67962042
N-cyclohexyl-3-[2-(4-fluorophenyl)-1-benzofuran-5-yl]benzamide
CID 68206672

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid (CID 44553757) is 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is MCSNTLJFGTZWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FNO4P/c28-24-15-19(18-29-13-4-14-34(30,31)32)7-9-23(24)26-17-20-16-22(8-10-25(20)33-26)27(11-12-27)21-5-2-1-3-6-21/h1-3,5-10,15-17,29H,4,11-14,18H2,(H2,30,31,32).
What are the key properties of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 479.49 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 44553757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).