3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate

C23H19Cl2F3NO3- — CID 154501026

IUPAC3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(OC3CC(C(=O)[O-])C3)c1Cl)n2C
InChIInChI=1S/C23H20Cl2F3NO3/c1-11-5-13(23(26,27)28)8-19-16(11)9-14(29(19)2)10-17-18(24)3-4-20(21(17)25)32-15-6-12(7-15)22(30)31/h3-5,8-9,12,15H,6-7,10H2,1-2H3,(H,30,31)/p-1
InChIKeyIBHMOGYCBQRDRE-UHFFFAOYSA-M
MW485.31 g/mol
LogP5.31
Rot. Bonds5

About 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate

3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 154501026) has the molecular formula C23H19Cl2F3NO3- and a molecular weight of 485.31 g/mol. Its IUPAC name is 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
PubChem CID154501026
Molecular FormulaC23H19Cl2F3NO3-
Molecular Weight485.31 g/mol
Exact Mass484.07
IUPAC Name3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(OC3CC(C(=O)[O-])C3)c1Cl)n2C
InChIInChI=1S/C23H20Cl2F3NO3/c1-11-5-13(23(26,27)28)8-19-16(11)9-14(29(19)2)10-17-18(24)3-4-20(21(17)25)32-15-6-12(7-15)22(30)31/h3-5,8-9,12,15H,6-7,10H2,1-2H3,(H,30,31)/p-1
InChIKeyIBHMOGYCBQRDRE-UHFFFAOYSA-M
XLogP5.31
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate (CID 154501026) is 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(OC3CC(C(=O)[O-])C3)c1Cl)n2C.
What is the InChIKey of 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is IBHMOGYCBQRDRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20Cl2F3NO3/c1-11-5-13(23(26,27)28)8-19-16(11)9-14(29(19)2)10-17-18(24)3-4-20(21(17)25)32-15-6-12(7-15)22(30)31/h3-5,8-9,12,15H,6-7,10H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate?
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 485.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 154501026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).