2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol

C34H30Cl4F6N2O7 — CID 160749955

IUPAC2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCC(=O)O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCCO)c1)C(F)(F)F
InChIInChI=1S/C17H14Cl2F3NO4.C17H16Cl2F3NO3/c1-9(12-3-2-11(18)7-13(12)19)16(26,17(20,21)22)10-4-5-23-14(6-10)27-8-15(24)25;1-10(13-3-2-12(18)9-14(13)19)16(25,17(20,21)22)11-4-5-23-15(8-11)26-7-6-24/h2-7,9,26H,8H2,1H3,(H,24,25);2-5,8-10,24-25H,6-7H2,1H3
InChIKeyRWRJIAUUNWMPQR-UHFFFAOYSA-N
MW834.42 g/mol
LogP8.72
Rot. Bonds12

About 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol

2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol (PubChem CID 160749955) has the molecular formula C34H30Cl4F6N2O7 and a molecular weight of 834.42 g/mol. Its IUPAC name is 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol.

Molecular Properties

Compound Name2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
PubChem CID160749955
Molecular FormulaC34H30Cl4F6N2O7
Molecular Weight834.42 g/mol
Exact Mass832.07
IUPAC Name2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCC(=O)O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCCO)c1)C(F)(F)F
InChIInChI=1S/C17H14Cl2F3NO4.C17H16Cl2F3NO3/c1-9(12-3-2-11(18)7-13(12)19)16(26,17(20,21)22)10-4-5-23-14(6-10)27-8-15(24)25;1-10(13-3-2-12(18)9-14(13)19)16(25,17(20,21)22)11-4-5-23-15(8-11)26-7-6-24/h2-7,9,26H,8H2,1H3,(H,24,25);2-5,8-10,24-25H,6-7H2,1H3
InChIKeyRWRJIAUUNWMPQR-UHFFFAOYSA-N
XLogP8.72
TPSA142.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.42
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol with MolForge

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Related Compounds

3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
CID 25253357
4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
CID 159137685
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
CID 57421239
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
CID 57421267
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]acetate
CID 25254294
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 87114504
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid
CID 46941004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol?
The IUPAC name of 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol (CID 160749955) is 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol.
What is the SMILES notation for 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol?
The canonical SMILES for 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol is CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCC(=O)O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCCO)c1)C(F)(F)F.
What is the InChIKey of 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol?
The InChIKey is RWRJIAUUNWMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO4.C17H16Cl2F3NO3/c1-9(12-3-2-11(18)7-13(12)19)16(26,17(20,21)22)10-4-5-23-14(6-10)27-8-15(24)25;1-10(13-3-2-12(18)9-14(13)19)16(25,17(20,21)22)11-4-5-23-15(8-11)26-7-6-24/h2-7,9,26H,8H2,1H3,(H,24,25);2-5,8-10,24-25H,6-7H2,1H3.
What are the key properties of 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol?
2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol has a molecular weight of 834.42 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol is sourced from PubChem (CID 160749955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).