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

C27H33ClO5 — CID 10140233

IUPAC(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C27H33ClO5/c1-2-27(26(29)30)14-13-20-9-11-22(18-25(20)33-27)31-15-6-16-32-24-12-10-21(17-23(24)28)19-7-4-3-5-8-19/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30)/t27-/m1/s1
InChIKeyMSWIVEQMJMBBNJ-HHHXNRCGSA-N
MW473.01 g/mol
LogP6.79
Rot. Bonds9

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

(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10140233) has the molecular formula C27H33ClO5 and a molecular weight of 473.01 g/mol. Its IUPAC name is (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10140233
Molecular FormulaC27H33ClO5
Molecular Weight473.01 g/mol
Exact Mass472.20
IUPAC Name(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C27H33ClO5/c1-2-27(26(29)30)14-13-20-9-11-22(18-25(20)33-27)31-15-6-16-32-24-12-10-21(17-23(24)28)19-7-4-3-5-8-19/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30)/t27-/m1/s1
InChIKeyMSWIVEQMJMBBNJ-HHHXNRCGSA-N
XLogP6.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 56.79
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-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid with MolForge

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Related Compounds

2',7'-Dichlorodihydrofluorescein diacetate
CID 77718
(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
7-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-2-propyl-chroman-2-carboxylic acid
CID 10118056
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
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-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10140233) is (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is MSWIVEQMJMBBNJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33ClO5/c1-2-27(26(29)30)14-13-20-9-11-22(18-25(20)33-27)31-15-6-16-32-24-12-10-21(17-23(24)28)19-7-4-3-5-8-19/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30)/t27-/m1/s1.
What are the key properties of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 473.01 g/mol, XLogP of 6.79, 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-cyclohexylphenoxy)propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10140233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).