(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid

C22H22ClF3O5 — CID 10204762

IUPAC(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O5/c1-2-21(20(27)28)9-8-14-4-6-16(13-19(14)31-21)29-10-3-11-30-18-7-5-15(12-17(18)23)22(24,25)26/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyCLJITGDKQYRMGK-OAQYLSRUSA-N
MW458.86 g/mol
LogP5.77
Rot. Bonds8

About (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid

(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10204762) has the molecular formula C22H22ClF3O5 and a molecular weight of 458.86 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10204762
Molecular FormulaC22H22ClF3O5
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC Name(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O5/c1-2-21(20(27)28)9-8-14-4-6-16(13-19(14)31-21)29-10-3-11-30-18-7-5-15(12-17(18)23)22(24,25)26/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyCLJITGDKQYRMGK-OAQYLSRUSA-N
XLogP5.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10204762) is (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is CLJITGDKQYRMGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClF3O5/c1-2-21(20(27)28)9-8-14-4-6-16(13-19(14)31-21)29-10-3-11-30-18-7-5-15(12-17(18)23)22(24,25)26/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 458.86 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10204762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).