(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

C24H29ClO5 — CID 10113686

IUPAC(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIInChI=1S/C24H29ClO5/c1-23(2,3)17-7-9-20(19(25)14-17)29-13-5-12-28-18-8-6-16-10-11-24(4,22(26)27)30-21(16)15-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,26,27)/t24-/m1/s1
InChIKeyXQAIQBLJGQZECG-XMMPIXPASA-N
MW432.94 g/mol
LogP5.65
Rot. Bonds7

About (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10113686) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10113686
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIInChI=1S/C24H29ClO5/c1-23(2,3)17-7-9-20(19(25)14-17)29-13-5-12-28-18-8-6-16-10-11-24(4,22(26)27)30-21(16)15-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,26,27)/t24-/m1/s1
InChIKeyXQAIQBLJGQZECG-XMMPIXPASA-N
XLogP5.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.65
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-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10113686) is (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is CC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1.
What is the InChIKey of (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is XQAIQBLJGQZECG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29ClO5/c1-23(2,3)17-7-9-20(19(25)14-17)29-13-5-12-28-18-8-6-16-10-11-24(4,22(26)27)30-21(16)15-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,26,27)/t24-/m1/s1.
What are the key properties of (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 432.94 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[3-(4-tert-butyl-2-chlorophenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10113686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).