tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane

C63H60Cl3F9N6O9 — CID 160828004

IUPACtris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane
SMILESC.C.C.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/3C20H16ClF3N2O3.3CH4/c3*1-2-26-9-8-16(25-26)15-11-14(21)6-7-17(15)29-18(19(27)28)12-4-3-5-13(10-12)20(22,23)24;;;/h3*3-11,18H,2H2,1H3,(H,27,28);3*1H4
InChIKeySGKXHQSPGYPIQP-UHFFFAOYSA-N
MW1322.55 g/mol
LogP18.25
Rot. Bonds18

About tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane

tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane (PubChem CID 160828004) has the molecular formula C63H60Cl3F9N6O9 and a molecular weight of 1322.55 g/mol. Its IUPAC name is tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane.

Molecular Properties

Compound Nametris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane
PubChem CID160828004
Molecular FormulaC63H60Cl3F9N6O9
Molecular Weight1322.55 g/mol
Exact Mass1320.33
IUPAC Nametris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane
SMILESC.C.C.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/3C20H16ClF3N2O3.3CH4/c3*1-2-26-9-8-16(25-26)15-11-14(21)6-7-17(15)29-18(19(27)28)12-4-3-5-13(10-12)20(22,23)24;;;/h3*3-11,18H,2H2,1H3,(H,27,28);3*1H4
InChIKeySGKXHQSPGYPIQP-UHFFFAOYSA-N
XLogP18.25
TPSA193.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.55
LogP ≤ 518.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
CID 23540643
2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
CID 23540652
2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680
2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid
CID 142810968
CID 87618291
CID 87618291
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
CID 23540738
2-(3-chlorophenyl)-2-(2,2,2-trifluoroethoxy)acetic acid
CID 18700123
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-[2-(4-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
CID 23540496
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
CID 142810744

Frequently Asked Questions

What is the IUPAC name of tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane?
The IUPAC name of tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane (CID 160828004) is tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane.
What is the SMILES notation for tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane?
The canonical SMILES for tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane is C.C.C.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane?
The InChIKey is SGKXHQSPGYPIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16ClF3N2O3.3CH4/c3*1-2-26-9-8-16(25-26)15-11-14(21)6-7-17(15)29-18(19(27)28)12-4-3-5-13(10-12)20(22,23)24;;;/h3*3-11,18H,2H2,1H3,(H,27,28);3*1H4.
What are the key properties of tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane?
tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane has a molecular weight of 1322.55 g/mol, XLogP of 18.25, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane is sourced from PubChem (CID 160828004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).