3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid

C37H27F6NO4 — CID 11585551

IUPAC3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H27F6NO4/c38-36(39,40)30-15-9-25(10-16-30)23-1-5-27(6-2-23)34(48-32-19-13-29(14-20-32)35(47)44-22-21-33(45)46)28-7-3-24(4-8-28)26-11-17-31(18-12-26)37(41,42)43/h1-20,34H,21-22H2,(H,44,47)(H,45,46)
InChIKeyLMOYKRSIXKSJIB-UHFFFAOYSA-N
MW663.61 g/mol
LogP9.43
Rot. Bonds10

About 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 11585551) has the molecular formula C37H27F6NO4 and a molecular weight of 663.61 g/mol. Its IUPAC name is 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid
PubChem CID11585551
Molecular FormulaC37H27F6NO4
Molecular Weight663.61 g/mol
Exact Mass663.18
IUPAC Name3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H27F6NO4/c38-36(39,40)30-15-9-25(10-16-30)23-1-5-27(6-2-23)34(48-32-19-13-29(14-20-32)35(47)44-22-21-33(45)46)28-7-3-24(4-8-28)26-11-17-31(18-12-26)37(41,42)43/h1-20,34H,21-22H2,(H,44,47)(H,45,46)
InChIKeyLMOYKRSIXKSJIB-UHFFFAOYSA-N
XLogP9.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.61
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid (CID 11585551) is 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is LMOYKRSIXKSJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F6NO4/c38-36(39,40)30-15-9-25(10-16-30)23-1-5-27(6-2-23)34(48-32-19-13-29(14-20-32)35(47)44-22-21-33(45)46)28-7-3-24(4-8-28)26-11-17-31(18-12-26)37(41,42)43/h1-20,34H,21-22H2,(H,44,47)(H,45,46).
What are the key properties of 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid?
3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 663.61 g/mol, XLogP of 9.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11585551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).