4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid

C24H17Cl2F3O6 — CID 59507398

IUPAC4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3O6/c1-12(23(32,24(27,28)29)13-2-7-20-21(8-13)34-11-33-20)16-5-3-14(9-18(16)25)35-15-4-6-17(22(30)31)19(26)10-15/h2-10,12,32H,11H2,1H3,(H,30,31)/t12-,23+/m1/s1
InChIKeyXICBRKLAOFODHN-SPSFWMDKSA-N
MW529.29 g/mol
LogP6.77
Rot. Bonds6

About 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid

4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid (PubChem CID 59507398) has the molecular formula C24H17Cl2F3O6 and a molecular weight of 529.29 g/mol. Its IUPAC name is 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid
PubChem CID59507398
Molecular FormulaC24H17Cl2F3O6
Molecular Weight529.29 g/mol
Exact Mass528.04
IUPAC Name4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3O6/c1-12(23(32,24(27,28)29)13-2-7-20-21(8-13)34-11-33-20)16-5-3-14(9-18(16)25)35-15-4-6-17(22(30)31)19(26)10-15/h2-10,12,32H,11H2,1H3,(H,30,31)/t12-,23+/m1/s1
InChIKeyXICBRKLAOFODHN-SPSFWMDKSA-N
XLogP6.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.29
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid with MolForge

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Related Compounds

2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 59507385
5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66697218
4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
CID 66697324
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46927243
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59507390
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46927241
2-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
CID 59507405
4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoyl]oxy-4,4,4-trifluoro-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 90755017
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66699132
2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 66699365

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid?
The IUPAC name of 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid (CID 59507398) is 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid?
The canonical SMILES for 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid?
The InChIKey is XICBRKLAOFODHN-SPSFWMDKSA-N. The full InChI is InChI=1S/C24H17Cl2F3O6/c1-12(23(32,24(27,28)29)13-2-7-20-21(8-13)34-11-33-20)16-5-3-14(9-18(16)25)35-15-4-6-17(22(30)31)19(26)10-15/h2-10,12,32H,11H2,1H3,(H,30,31)/t12-,23+/m1/s1.
What are the key properties of 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid?
4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid has a molecular weight of 529.29 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid is sourced from PubChem (CID 59507398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).