[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate

C27H19ClF3NO4 — CID 44531199

IUPAC[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate
SMILESCc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C27H19ClF3NO4/c1-16-23(25(24(28)17(2)32-16)35-26(33)19-6-4-3-5-7-19)18-8-10-20(11-9-18)34-21-12-14-22(15-13-21)36-27(29,30)31/h3-15H,1-2H3
InChIKeyONTCVEZHKYJKTK-UHFFFAOYSA-N
MW513.90 g/mol
LogP7.93
Rot. Bonds6

About [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate

[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate (PubChem CID 44531199) has the molecular formula C27H19ClF3NO4 and a molecular weight of 513.90 g/mol. Its IUPAC name is [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate.

Molecular Properties

Compound Name[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate
PubChem CID44531199
Molecular FormulaC27H19ClF3NO4
Molecular Weight513.90 g/mol
Exact Mass513.10
IUPAC Name[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate
SMILESCc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C27H19ClF3NO4/c1-16-23(25(24(28)17(2)32-16)35-26(33)19-6-4-3-5-7-19)18-8-10-20(11-9-18)34-21-12-14-22(15-13-21)36-27(29,30)31/h3-15H,1-2H3
InChIKeyONTCVEZHKYJKTK-UHFFFAOYSA-N
XLogP7.93
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate?
The IUPAC name of [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate (CID 44531199) is [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate.
What is the SMILES notation for [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate?
The canonical SMILES for [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate is Cc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)c2ccccc2)c1Cl.
What is the InChIKey of [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate?
The InChIKey is ONTCVEZHKYJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3NO4/c1-16-23(25(24(28)17(2)32-16)35-26(33)19-6-4-3-5-7-19)18-8-10-20(11-9-18)34-21-12-14-22(15-13-21)36-27(29,30)31/h3-15H,1-2H3.
What are the key properties of [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate?
[3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate has a molecular weight of 513.90 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] benzoate is sourced from PubChem (CID 44531199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).