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

C24H29ClO5 — CID 10137693

IUPAC(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIInChI=1S/C24H29ClO5/c1-16(2)13-17-5-8-21(20(25)14-17)29-12-4-11-28-19-7-6-18-9-10-24(3,23(26)27)30-22(18)15-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,27)/t24-/m1/s1
InChIKeyLSWSHDRNBQEKKN-XMMPIXPASA-N
MW432.94 g/mol
LogP5.55
Rot. Bonds9

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

(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10137693) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10137693
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIInChI=1S/C24H29ClO5/c1-16(2)13-17-5-8-21(20(25)14-17)29-12-4-11-28-19-7-6-18-9-10-24(3,23(26)27)30-22(18)15-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,27)/t24-/m1/s1
InChIKeyLSWSHDRNBQEKKN-XMMPIXPASA-N
XLogP5.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.55
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-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10137693) is (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is LSWSHDRNBQEKKN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29ClO5/c1-16(2)13-17-5-8-21(20(25)14-17)29-12-4-11-28-19-7-6-18-9-10-24(3,23(26)27)30-22(18)15-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,27)/t24-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 432.94 g/mol, XLogP of 5.55, 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-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10137693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).