trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid

C20H14ClF3O3 — CID 54580627

IUPACtrans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
SMILESCC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1
InChIKeyKWFJLSULJSAXSS-HNAYVOBHSA-N
MW394.78 g/mol
LogP5.52
Rot. Bonds4

About trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid (PubChem CID 54580627) has the molecular formula C20H14ClF3O3 and a molecular weight of 394.78 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
PubChem CID54580627
Molecular FormulaC20H14ClF3O3
Molecular Weight394.78 g/mol
Exact Mass394.06
IUPAC Nametrans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
SMILESCC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1
InChIKeyKWFJLSULJSAXSS-HNAYVOBHSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(r)-2-(5-Chloro-6-(2,2,2-trifluoroethoxy)-4'-(trifluoromethyl)biphenyl-3-yl)-3-cyclobutylpropanoic acid
CID 71623049
Benzofenac
CID 91676
(S)-2-(4-(3-(2-chloro-4-cyclohexylphenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409249
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
2-[3-Chloro-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995546
Benzeneacetic acid, 2-(2-chloro-4-ethylphenoxy)-5-methyl-
CID 214947
Benzeneacetic acid, 2-(2-chloro-4-(1-methylpropyl)phenoxy)-5-methyl-
CID 214948
(S)-2-(4-(3-(2-chloro-4-(trifluoromethoxy)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409098
(S)-2-(4-(3-(2-chlorophenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409131
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409251

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid (CID 54580627) is trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid is CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid?
The InChIKey is KWFJLSULJSAXSS-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H14ClF3O3/c1-2-9-19(11-15(19)18(25)26)12-3-6-14(7-4-12)27-17-8-5-13(10-16(17)21)20(22,23)24/h3-8,10,15H,11H2,1H3,(H,25,26)/t15-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid has a molecular weight of 394.78 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).