2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate

C28H24ClF3NO5- — CID 58818285

IUPAC2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC(C(=O)[O-])C(C)C)c1
InChIInChI=1S/C28H25ClF3NO5/c1-16(2)25(27(34)35)37-21-6-4-5-18(13-21)15-33-17(3)26(36-20-9-7-19(29)8-10-20)23-12-11-22(14-24(23)33)38-28(30,31)32/h4-14,16,25H,15H2,1-3H3,(H,34,35)/p-1
InChIKeyQAQFTWLMDLNSCY-UHFFFAOYSA-M
MW546.95 g/mol
LogP6.50
Rot. Bonds9

About 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate

2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate (PubChem CID 58818285) has the molecular formula C28H24ClF3NO5- and a molecular weight of 546.95 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
PubChem CID58818285
Molecular FormulaC28H24ClF3NO5-
Molecular Weight546.95 g/mol
Exact Mass546.13
IUPAC Name2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC(C(=O)[O-])C(C)C)c1
InChIInChI=1S/C28H25ClF3NO5/c1-16(2)25(27(34)35)37-21-6-4-5-18(13-21)15-33-17(3)26(36-20-9-7-19(29)8-10-20)23-12-11-22(14-24(23)33)38-28(30,31)32/h4-14,16,25H,15H2,1-3H3,(H,34,35)/p-1
InChIKeyQAQFTWLMDLNSCY-UHFFFAOYSA-M
XLogP6.50
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate with MolForge

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Related Compounds

2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438771
sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
CID 162326192
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
sodium;(2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid;ethyl (2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoate;hydroxide
CID 159428523
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indole;2-methylpropyl (2S)-2-[5-(bromomethyl)-2-chlorophenoxy]propanoate;2-methylpropyl (2S)-2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 158825135
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
CID 10031160
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
CID 68616764
(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818342
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate?
The IUPAC name of 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate (CID 58818285) is 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate?
The canonical SMILES for 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate is Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC(C(=O)[O-])C(C)C)c1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate?
The InChIKey is QAQFTWLMDLNSCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25ClF3NO5/c1-16(2)25(27(34)35)37-21-6-4-5-18(13-21)15-33-17(3)26(36-20-9-7-19(29)8-10-20)23-12-11-22(14-24(23)33)38-28(30,31)32/h4-14,16,25H,15H2,1-3H3,(H,34,35)/p-1.
What are the key properties of 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate?
2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate has a molecular weight of 546.95 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate is sourced from PubChem (CID 58818285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).