3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid

C26H28ClF3O5 — CID 71456252

IUPAC3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCC1(C)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1
InChIInChI=1S/C26H28ClF3O5/c1-24(2,23(31)32)14-16-6-8-17(9-7-16)33-10-5-11-34-22-13-21-18(12-20(22)27)19(26(28,29)30)15-25(3,4)35-21/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,31,32)
InChIKeyWLJCQVWVVZSGTI-UHFFFAOYSA-N
MW512.95 g/mol
LogP6.96
Rot. Bonds9

About 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid

3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 71456252) has the molecular formula C26H28ClF3O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid
PubChem CID71456252
Molecular FormulaC26H28ClF3O5
Molecular Weight512.95 g/mol
Exact Mass512.16
IUPAC Name3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCC1(C)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1
InChIInChI=1S/C26H28ClF3O5/c1-24(2,23(31)32)14-16-6-8-17(9-7-16)33-10-5-11-34-22-13-21-18(12-20(22)27)19(26(28,29)30)15-25(3,4)35-21/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,31,32)
InChIKeyWLJCQVWVVZSGTI-UHFFFAOYSA-N
XLogP6.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(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
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
(2R)-7-(3-(2-Chloro-4-tert-butylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10113686
(2R)-7-(3-(2-Chloro-4-cyclopentylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10114442
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
(R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10140233
(R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid
CID 10162519
(2R)-7-(3-(2-Chloro-4-cyclohexylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10182946
(2R)-7-(3-(2-Chloro-4-(4-tetrahydropyranyl)phenoxy)propoxy)-2-ethylchromane-2-carboxylic Acid
CID 10183977
(R)-7-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10204762
(R)-7-{3-[2-Chloro-4-(4,4-dimethyl-cyclohexyl)-phenoxy]-propoxy}-2-ethyl-chroman-2-carboxylic acid
CID 10207244

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid (CID 71456252) is 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid is CC1(C)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1.
What is the InChIKey of 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is WLJCQVWVVZSGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3O5/c1-24(2,23(31)32)14-16-6-8-17(9-7-16)33-10-5-11-34-22-13-21-18(12-20(22)27)19(26(28,29)30)15-25(3,4)35-21/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 512.95 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 71456252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).