3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C28H19ClF6N2O6 — CID 10100518

IUPAC3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCc1c(Oc2cccc(CC(OCC(F)(F)F)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIInChI=1S/C28H19ClF6N2O6/c1-14-24(41-17-4-2-3-15(9-17)10-23(26(38)39)40-13-27(30,31)32)20-12-18(42-28(33,34)35)6-8-21(20)37(14)25-19-7-5-16(29)11-22(19)43-36-25/h2-9,11-12,23H,10,13H2,1H3,(H,38,39)
InChIKeyDCPHVULZEJSILZ-UHFFFAOYSA-N
MW628.91 g/mol
LogP8.00
Rot. Bonds9

About 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 10100518) has the molecular formula C28H19ClF6N2O6 and a molecular weight of 628.91 g/mol. Its IUPAC name is 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID10100518
Molecular FormulaC28H19ClF6N2O6
Molecular Weight628.91 g/mol
Exact Mass628.08
IUPAC Name3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCc1c(Oc2cccc(CC(OCC(F)(F)F)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIInChI=1S/C28H19ClF6N2O6/c1-14-24(41-17-4-2-3-15(9-17)10-23(26(38)39)40-13-27(30,31)32)20-12-18(42-28(33,34)35)6-8-21(20)37(14)25-19-7-5-16(29)11-22(19)43-36-25/h2-9,11-12,23H,10,13H2,1H3,(H,38,39)
InChIKeyDCPHVULZEJSILZ-UHFFFAOYSA-N
XLogP8.00
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.91
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 10100518) is 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is Cc1c(Oc2cccc(CC(OCC(F)(F)F)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12.
What is the InChIKey of 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is DCPHVULZEJSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF6N2O6/c1-14-24(41-17-4-2-3-15(9-17)10-23(26(38)39)40-13-27(30,31)32)20-12-18(42-28(33,34)35)6-8-21(20)37(14)25-19-7-5-16(29)11-22(19)43-36-25/h2-9,11-12,23H,10,13H2,1H3,(H,38,39).
What are the key properties of 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 628.91 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 10100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).