(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C28H24ClF3N2O6 — CID 89076907

IUPAC(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOC1=CC2ON=C(c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)C2C=C1
InChIInChI=1S/C28H24ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15,21,24H,13H2,1-3H3,(H,35,36)/t15-,21?,24?/m1/s1
InChIKeySRNYVXMYEAXCAG-UQEGFRFESA-N
MW576.96 g/mol
LogP6.22
Rot. Bonds8

About (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 89076907) has the molecular formula C28H24ClF3N2O6 and a molecular weight of 576.96 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID89076907
Molecular FormulaC28H24ClF3N2O6
Molecular Weight576.96 g/mol
Exact Mass576.13
IUPAC Name(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCOC1=CC2ON=C(c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)C2C=C1
InChIInChI=1S/C28H24ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15,21,24H,13H2,1-3H3,(H,35,36)/t15-,21?,24?/m1/s1
InChIKeySRNYVXMYEAXCAG-UQEGFRFESA-N
XLogP6.22
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.96
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 89076907) is (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is COC1=CC2ON=C(c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)C2C=C1.
What is the InChIKey of (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is SRNYVXMYEAXCAG-UQEGFRFESA-N. The full InChI is InChI=1S/C28H24ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15,21,24H,13H2,1-3H3,(H,35,36)/t15-,21?,24?/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 576.96 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[[3-(6-methoxy-3a,7a-dihydro-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 89076907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).