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

C24H29ClO5 — CID 10224783

IUPAC(2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIInChI=1S/C24H29ClO5/c1-4-24(23(26)27)11-10-17-6-8-19(15-22(17)30-24)28-12-5-13-29-21-9-7-18(16(2)3)14-20(21)25/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1
InChIKeyKXLMPYRISGTYPQ-XMMPIXPASA-N
MW432.94 g/mol
LogP5.87
Rot. Bonds9

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

(2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10224783) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10224783
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name(2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIInChI=1S/C24H29ClO5/c1-4-24(23(26)27)11-10-17-6-8-19(15-22(17)30-24)28-12-5-13-29-21-9-7-18(16(2)3)14-20(21)25/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1
InChIKeyKXLMPYRISGTYPQ-XMMPIXPASA-N
XLogP5.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid with MolForge

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Related Compounds

2',7'-Dichlorodihydrofluorescein diacetate
CID 77718
6-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11385663
(S)-2-(4-(3-(2-chloro-4-cyclohexylphenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409249
(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
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-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10224783) is (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is KXLMPYRISGTYPQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29ClO5/c1-4-24(23(26)27)11-10-17-6-8-19(15-22(17)30-24)28-12-5-13-29-21-9-7-18(16(2)3)14-20(21)25/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1.
What are the key properties of (2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-(2-chloro-4-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 432.94 g/mol, XLogP of 5.87, 9 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-propan-2-ylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10224783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).