2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C26H20Cl2F3NO5 — CID 18438771

IUPAC2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(OC(C)C(=O)O)c1
InChIInChI=1S/C26H20Cl2F3NO5/c1-14-24(36-18-6-4-17(27)5-7-18)20-9-8-19(37-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34)
InChIKeyOXVFVRNUVQWEPS-UHFFFAOYSA-N
MW554.35 g/mol
LogP7.85
Rot. Bonds8

About 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 18438771) has the molecular formula C26H20Cl2F3NO5 and a molecular weight of 554.35 g/mol. Its IUPAC name is 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID18438771
Molecular FormulaC26H20Cl2F3NO5
Molecular Weight554.35 g/mol
Exact Mass553.07
IUPAC Name2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(OC(C)C(=O)O)c1
InChIInChI=1S/C26H20Cl2F3NO5/c1-14-24(36-18-6-4-17(27)5-7-18)20-9-8-19(37-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34)
InChIKeyOXVFVRNUVQWEPS-UHFFFAOYSA-N
XLogP7.85
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.35
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 18438771) is 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(OC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is OXVFVRNUVQWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO5/c1-14-24(36-18-6-4-17(27)5-7-18)20-9-8-19(37-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 554.35 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 18438771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).