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

C26H31ClO6 — CID 10183977

IUPAC(2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCOCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO6/c1-2-26(25(28)29)11-8-19-4-6-21(17-24(19)33-26)31-12-3-13-32-23-7-5-20(16-22(23)27)18-9-14-30-15-10-18/h4-7,16-18H,2-3,8-15H2,1H3,(H,28,29)/t26-/m1/s1
InChIKeyOZGIFXUDSUMYLU-AREMUKBSSA-N
MW474.98 g/mol
LogP5.64
Rot. Bonds9

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

(2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10183977) has the molecular formula C26H31ClO6 and a molecular weight of 474.98 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10183977
Molecular FormulaC26H31ClO6
Molecular Weight474.98 g/mol
Exact Mass474.18
IUPAC Name(2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCOCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO6/c1-2-26(25(28)29)11-8-19-4-6-21(17-24(19)33-26)31-12-3-13-32-23-7-5-20(16-22(23)27)18-9-14-30-15-10-18/h4-7,16-18H,2-3,8-15H2,1H3,(H,28,29)/t26-/m1/s1
InChIKeyOZGIFXUDSUMYLU-AREMUKBSSA-N
XLogP5.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10183977) is (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCOCC4)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is OZGIFXUDSUMYLU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31ClO6/c1-2-26(25(28)29)11-8-19-4-6-21(17-24(19)33-26)31-12-3-13-32-23-7-5-20(16-22(23)27)18-9-14-30-15-10-18/h4-7,16-18H,2-3,8-15H2,1H3,(H,28,29)/t26-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 474.98 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[3-[2-chloro-4-(oxan-4-yl)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).