2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid

C19H16ClF3O4 — CID 24984075

IUPAC2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)[C@@H]1CCCc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C19H16ClF3O4/c20-15-9-11(19(21,22)23)4-7-16(15)27-12-5-6-13-10(8-12)2-1-3-14(13)17(24)18(25)26/h4-9,14,17,24H,1-3H2,(H,25,26)/t14-,17?/m1/s1
InChIKeyNGTDAZTWJXJVEM-XPCCGILXSA-N
MW400.78 g/mol
LogP5.02
Rot. Bonds4

About 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid

2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid (PubChem CID 24984075) has the molecular formula C19H16ClF3O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
PubChem CID24984075
Molecular FormulaC19H16ClF3O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Name2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)[C@@H]1CCCc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C19H16ClF3O4/c20-15-9-11(19(21,22)23)4-7-16(15)27-12-5-6-13-10(8-12)2-1-3-14(13)17(24)18(25)26/h4-9,14,17,24H,1-3H2,(H,25,26)/t14-,17?/m1/s1
InChIKeyNGTDAZTWJXJVEM-XPCCGILXSA-N
XLogP5.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
(5S)-5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005316
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 24779777
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid (CID 24984075) is 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid is O=C(O)C(O)[C@@H]1CCCc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid?
The InChIKey is NGTDAZTWJXJVEM-XPCCGILXSA-N. The full InChI is InChI=1S/C19H16ClF3O4/c20-15-9-11(19(21,22)23)4-7-16(15)27-12-5-6-13-10(8-12)2-1-3-14(13)17(24)18(25)26/h4-9,14,17,24H,1-3H2,(H,25,26)/t14-,17?/m1/s1.
What are the key properties of 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid?
2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid has a molecular weight of 400.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 24984075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).