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

C29H37ClO5 — CID 10207244

IUPAC(2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
InChIInChI=1S/C29H37ClO5/c1-4-29(27(31)32)15-12-21-6-8-23(19-26(21)35-29)33-16-5-17-34-25-9-7-22(18-24(25)30)20-10-13-28(2,3)14-11-20/h6-9,18-20H,4-5,10-17H2,1-3H3,(H,31,32)/t29-/m1/s1
InChIKeyWDMMWNUGDTVAIZ-GDLZYMKVSA-N
MW501.06 g/mol
LogP7.43
Rot. Bonds9

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

(2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10207244) has the molecular formula C29H37ClO5 and a molecular weight of 501.06 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10207244
Molecular FormulaC29H37ClO5
Molecular Weight501.06 g/mol
Exact Mass500.23
IUPAC Name(2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
InChIInChI=1S/C29H37ClO5/c1-4-29(27(31)32)15-12-21-6-8-23(19-26(21)35-29)33-16-5-17-34-25-9-7-22(18-24(25)30)20-10-13-28(2,3)14-11-20/h6-9,18-20H,4-5,10-17H2,1-3H3,(H,31,32)/t29-/m1/s1
InChIKeyWDMMWNUGDTVAIZ-GDLZYMKVSA-N
XLogP7.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 57.43
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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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10207244) is (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is WDMMWNUGDTVAIZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H37ClO5/c1-4-29(27(31)32)15-12-21-6-8-23(19-26(21)35-29)33-16-5-17-34-25-9-7-22(18-24(25)30)20-10-13-28(2,3)14-11-20/h6-9,18-20H,4-5,10-17H2,1-3H3,(H,31,32)/t29-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 501.06 g/mol, XLogP of 7.43, 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-(4,4-dimethylcyclohexyl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10207244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).