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

C27H21F3N2O6 — CID 10029826

IUPAC(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCOc1ccc2c(-c3c(C)n(-c4cccc(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C27H21F3N2O6/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34/h4-13,15H,1-3H3,(H,33,34)/t15-/m1/s1
InChIKeyKYHLIMIXXKOQSE-OAHLLOKOSA-N
MW526.47 g/mol
LogP6.51
Rot. Bonds7

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

(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (PubChem CID 10029826) has the molecular formula C27H21F3N2O6 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
PubChem CID10029826
Molecular FormulaC27H21F3N2O6
Molecular Weight526.47 g/mol
Exact Mass526.14
IUPAC Name(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCOc1ccc2c(-c3c(C)n(-c4cccc(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C27H21F3N2O6/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34/h4-13,15H,1-3H3,(H,33,34)/t15-/m1/s1
InChIKeyKYHLIMIXXKOQSE-OAHLLOKOSA-N
XLogP6.51
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (CID 10029826) is (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is COc1ccc2c(-c3c(C)n(-c4cccc(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc34)noc2c1.
What is the InChIKey of (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The InChIKey is KYHLIMIXXKOQSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H21F3N2O6/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34/h4-13,15H,1-3H3,(H,33,34)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid has a molecular weight of 526.47 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10029826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).