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

C26H31ClO5 — CID 10182946

IUPAC(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO5/c1-26(25(28)29)13-12-19-8-10-21(17-24(19)32-26)30-14-5-15-31-23-11-9-20(16-22(23)27)18-6-3-2-4-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H,28,29)/t26-/m1/s1
InChIKeyPJHBYEKCWVZKAI-AREMUKBSSA-N
MW458.98 g/mol
LogP6.40
Rot. Bonds8

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

(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10182946) has the molecular formula C26H31ClO5 and a molecular weight of 458.98 g/mol. Its IUPAC name is (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10182946
Molecular FormulaC26H31ClO5
Molecular Weight458.98 g/mol
Exact Mass458.19
IUPAC Name(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO5/c1-26(25(28)29)13-12-19-8-10-21(17-24(19)32-26)30-14-5-15-31-23-11-9-20(16-22(23)27)18-6-3-2-4-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H,28,29)/t26-/m1/s1
InChIKeyPJHBYEKCWVZKAI-AREMUKBSSA-N
XLogP6.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.98
LogP ≤ 56.40
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-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10182946) is (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is PJHBYEKCWVZKAI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31ClO5/c1-26(25(28)29)13-12-19-8-10-21(17-24(19)32-26)30-14-5-15-31-23-11-9-20(16-22(23)27)18-6-3-2-4-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H,28,29)/t26-/m1/s1.
What are the key properties of (2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-(2-chloro-4-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 458.98 g/mol, XLogP of 6.40, 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-cyclohexylphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10182946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).