2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C29H26F3N3O5 — CID 118307600

IUPAC2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccc(CCOc2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cc2C(=O)O)cc1OC
InChIInChI=1S/C29H26F3N3O5/c1-17-12-20(15-21(13-17)34-28-33-10-8-26(35-28)29(30,31)32)19-5-7-23(22(16-19)27(36)37)40-11-9-18-4-6-24(38-2)25(14-18)39-3/h4-8,10,12-16H,9,11H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyWOIRVRLHECDUCE-UHFFFAOYSA-N
MW553.54 g/mol
LogP6.55
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307600) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307600
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccc(CCOc2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cc2C(=O)O)cc1OC
InChIInChI=1S/C29H26F3N3O5/c1-17-12-20(15-21(13-17)34-28-33-10-8-26(35-28)29(30,31)32)19-5-7-23(22(16-19)27(36)37)40-11-9-18-4-6-24(38-2)25(14-18)39-3/h4-8,10,12-16H,9,11H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyWOIRVRLHECDUCE-UHFFFAOYSA-N
XLogP6.55
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307600) is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is COc1ccc(CCOc2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is WOIRVRLHECDUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c1-17-12-20(15-21(13-17)34-28-33-10-8-26(35-28)29(30,31)32)19-5-7-23(22(16-19)27(36)37)40-11-9-18-4-6-24(38-2)25(14-18)39-3/h4-8,10,12-16H,9,11H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 553.54 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).