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

C27H33F3NO6P — CID 71598764

IUPAC3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1C(F)(F)F
InChIInChI=1S/C27H33F3NO6P/c1-19(2)37-26-9-6-20(16-24(26)27(28,29)30)5-3-12-36-25-8-7-21(15-23(25)22-10-13-35-18-22)17-31-11-4-14-38(32,33)34/h6-10,13,15-16,18-19,31H,3-5,11-12,14,17H2,1-2H3,(H2,32,33,34)
InChIKeyZIVRJEMSDWOYSH-UHFFFAOYSA-N
MW555.53 g/mol
LogP6.42
Rot. Bonds14

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

3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid (PubChem CID 71598764) has the molecular formula C27H33F3NO6P and a molecular weight of 555.53 g/mol. Its IUPAC name is 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
PubChem CID71598764
Molecular FormulaC27H33F3NO6P
Molecular Weight555.53 g/mol
Exact Mass555.20
IUPAC Name3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1C(F)(F)F
InChIInChI=1S/C27H33F3NO6P/c1-19(2)37-26-9-6-20(16-24(26)27(28,29)30)5-3-12-36-25-8-7-21(15-23(25)22-10-13-35-18-22)17-31-11-4-14-38(32,33)34/h6-10,13,15-16,18-19,31H,3-5,11-12,14,17H2,1-2H3,(H2,32,33,34)
InChIKeyZIVRJEMSDWOYSH-UHFFFAOYSA-N
XLogP6.42
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 56.42
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-[[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-[[4-[3-[3-Fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598857
3-[[3-(Furan-3-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598858
3-[[4-[3-(3-Fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598947
3-[[4-[3-(3-Fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599219
3-[[4-[3-[3-Fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599220
3-[[3-(Furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid
CID 71599476

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid (CID 71598764) is 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid is CC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1C(F)(F)F.
What is the InChIKey of 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The InChIKey is ZIVRJEMSDWOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3NO6P/c1-19(2)37-26-9-6-20(16-24(26)27(28,29)30)5-3-12-36-25-8-7-21(15-23(25)22-10-13-35-18-22)17-31-11-4-14-38(32,33)34/h6-10,13,15-16,18-19,31H,3-5,11-12,14,17H2,1-2H3,(H2,32,33,34).
What are the key properties of 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid has a molecular weight of 555.53 g/mol, XLogP of 6.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).