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

C24H29ClO5 — CID 10137693

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 CID: 10137693
• Molecular Formula: C24H29ClO5
• Molecular Weight: 432.94 g/mol
• Exact Mass: 432.17
• IUPAC Name: (2R)-7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
• SMILES: CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
• InChI: 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
• InChIKey: LSWSHDRNBQEKKN-XMMPIXPASA-N
• XLogP: 5.55
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.94
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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).