(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid

C28H24F3NO6 — CID 11678534

IUPAC(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeySTWITCBWQHTJFJ-XMMPIXPASA-N
MW527.50 g/mol
LogP6.32
Rot. Bonds9

About (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid

(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid (PubChem CID 11678534) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid
PubChem CID11678534
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeySTWITCBWQHTJFJ-XMMPIXPASA-N
XLogP6.32
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid?
The IUPAC name of (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid (CID 11678534) is (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid is CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid?
The InChIKey is STWITCBWQHTJFJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid?
(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid has a molecular weight of 527.50 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid is sourced from PubChem (CID 11678534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).