3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid

C26H33FNO6P — CID 71598947

IUPAC3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1F
InChIInChI=1S/C26H33FNO6P/c1-19(2)34-26-9-6-20(16-24(26)27)5-3-12-33-25-8-7-21(15-23(25)22-10-13-32-18-22)17-28-11-4-14-35(29,30)31/h6-10,13,15-16,18-19,28H,3-5,11-12,14,17H2,1-2H3,(H2,29,30,31)
InChIKeyQESRWKRZFPWLIV-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.54
Rot. Bonds14

About 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid

3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71598947) has the molecular formula C26H33FNO6P and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71598947
Molecular FormulaC26H33FNO6P
Molecular Weight505.52 g/mol
Exact Mass505.20
IUPAC Name3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1F
InChIInChI=1S/C26H33FNO6P/c1-19(2)34-26-9-6-20(16-24(26)27)5-3-12-33-25-8-7-21(15-23(25)22-10-13-32-18-22)17-28-11-4-14-35(29,30)31/h6-10,13,15-16,18-19,28H,3-5,11-12,14,17H2,1-2H3,(H2,29,30,31)
InChIKeyQESRWKRZFPWLIV-UHFFFAOYSA-N
XLogP5.54
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(furan-2-yl)-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 2950739
N-(4-fluorobenzyl)-3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine
CID 2956315
N-(2-fluorobenzyl)-3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine
CID 2939625
3-[[4-[4-(3,4-Dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 67777669
3-[[4-[2-(3,4-Dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 67962042
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71598591
3-[[2-Fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71598593
3-[[2-Fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598594
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598672
3-[[3-(Furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598761
3-[[3-(Furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598764
3-[[4-[3-[3-Fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598857

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (CID 71598947) is 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is CC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1F.
What is the InChIKey of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is QESRWKRZFPWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FNO6P/c1-19(2)34-26-9-6-20(16-24(26)27)5-3-12-33-25-8-7-21(15-23(25)22-10-13-32-18-22)17-28-11-4-14-35(29,30)31/h6-10,13,15-16,18-19,28H,3-5,11-12,14,17H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 505.52 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).