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

C25H31ClO5 — CID 10225637

IUPAC(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1
InChIInChI=1S/C25H31ClO5/c1-4-25(24(27)28)11-10-19-7-8-20(16-23(19)31-25)29-12-5-13-30-22-9-6-18(14-17(2)3)15-21(22)26/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,28)/t25-/m1/s1
InChIKeyFGGPKBRONOYGCT-RUZDIDTESA-N
MW446.97 g/mol
LogP5.94
Rot. Bonds10

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

(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10225637) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10225637
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Name(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1
InChIInChI=1S/C25H31ClO5/c1-4-25(24(27)28)11-10-19-7-8-20(16-23(19)31-25)29-12-5-13-30-22-9-6-18(14-17(2)3)15-21(22)26/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,28)/t25-/m1/s1
InChIKeyFGGPKBRONOYGCT-RUZDIDTESA-N
XLogP5.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.94
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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Related Compounds

(S)-5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethyl)-phenoxy]-propoxy}-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9981617
6-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11385663
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
5-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9980930
(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
7-[3-(2-Chloro-4-phenoxy-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10162210
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10225637) is (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is FGGPKBRONOYGCT-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31ClO5/c1-4-25(24(27)28)11-10-19-7-8-20(16-23(19)31-25)29-12-5-13-30-22-9-6-18(14-17(2)3)15-21(22)26/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,28)/t25-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 446.97 g/mol, XLogP of 5.94, 10 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-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10225637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).