N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide

C31H24F6N2O4 — CID 3501923

IUPACN-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24F6N2O4/c1-19(40)38-23-7-15-27(16-8-23)42-25-11-3-21(4-12-25)29(30(32,33)34,31(35,36)37)22-5-13-26(14-6-22)43-28-17-9-24(10-18-28)39-20(2)41/h3-18H,1-2H3,(H,38,40)(H,39,41)
InChIKeyHYLDPXKTYUQJDN-UHFFFAOYSA-N
MW602.53 g/mol
LogP8.60
Rot. Bonds8

About N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide

N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide (PubChem CID 3501923) has the molecular formula C31H24F6N2O4 and a molecular weight of 602.53 g/mol. Its IUPAC name is N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide
PubChem CID3501923
Molecular FormulaC31H24F6N2O4
Molecular Weight602.53 g/mol
Exact Mass602.16
IUPAC NameN-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24F6N2O4/c1-19(40)38-23-7-15-27(16-8-23)42-25-11-3-21(4-12-25)29(30(32,33)34,31(35,36)37)22-5-13-26(14-6-22)43-28-17-9-24(10-18-28)39-20(2)41/h3-18H,1-2H3,(H,38,40)(H,39,41)
InChIKeyHYLDPXKTYUQJDN-UHFFFAOYSA-N
XLogP8.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide?
The IUPAC name of N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide (CID 3501923) is N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide is CC(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(C)=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide?
The InChIKey is HYLDPXKTYUQJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O4/c1-19(40)38-23-7-15-27(16-8-23)42-25-11-3-21(4-12-25)29(30(32,33)34,31(35,36)37)22-5-13-26(14-6-22)43-28-17-9-24(10-18-28)39-20(2)41/h3-18H,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide?
N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide has a molecular weight of 602.53 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[4-(4-acetamidophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]acetamide is sourced from PubChem (CID 3501923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).