(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

C25H29ClO5 — CID 10114442

IUPAC(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1
InChIInChI=1S/C25H29ClO5/c1-25(24(27)28)12-11-18-7-9-20(16-23(18)31-25)29-13-4-14-30-22-10-8-19(15-21(22)26)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,27,28)/t25-/m1/s1
InChIKeyOOZNMURDAKWFQS-RUZDIDTESA-N
MW444.96 g/mol
LogP6.01
Rot. Bonds8

About (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10114442) has the molecular formula C25H29ClO5 and a molecular weight of 444.96 g/mol. Its IUPAC name is (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10114442
Molecular FormulaC25H29ClO5
Molecular Weight444.96 g/mol
Exact Mass444.17
IUPAC Name(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1
InChIInChI=1S/C25H29ClO5/c1-25(24(27)28)12-11-18-7-9-20(16-23(18)31-25)29-13-4-14-30-22-10-8-19(15-21(22)26)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,27,28)/t25-/m1/s1
InChIKeyOOZNMURDAKWFQS-RUZDIDTESA-N
XLogP6.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.01
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
(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
(R)-7-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10204762

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10114442) is (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is OOZNMURDAKWFQS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29ClO5/c1-25(24(27)28)12-11-18-7-9-20(16-23(18)31-25)29-13-4-14-30-22-10-8-19(15-21(22)26)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,27,28)/t25-/m1/s1.
What are the key properties of (2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-(2-chloro-4-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 444.96 g/mol, XLogP of 6.01, 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-cyclopentylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10114442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).