6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H23Cl3O5 — CID 58244434

About 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244434) has the molecular formula C27H23Cl3O5 and a molecular weight of 533.84 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 58244434
• Molecular Formula: C27H23Cl3O5
• Molecular Weight: 533.84 g/mol
• Exact Mass: 532.06
• IUPAC Name: 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: Cc1cc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)ccc1C(=O)CCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H23Cl3O5/c1-15-11-18(35-26-14-25-21(13-23(26)30)20(27(32)33)9-10-34-25)7-8-19(15)24(31)4-2-3-16-5-6-17(28)12-22(16)29/h5-8,11-14,20H,2-4,9-10H2,1H3,(H,32,33)
• InChIKey: OJMUKFSNTNAFKS-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244434) is 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)ccc1C(=O)CCCc1ccc(Cl)cc1Cl.

What is the InChIKey of 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is OJMUKFSNTNAFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3O5/c1-15-11-18(35-26-14-25-21(13-23(26)30)20(27(32)33)9-10-34-25)7-8-19(15)24(31)4-2-3-16-5-6-17(28)12-22(16)29/h5-8,11-14,20H,2-4,9-10H2,1H3,(H,32,33).

What are the key properties of 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 533.84 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).