5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H21Cl2NO5 — CID 123421774

About 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 123421774) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 123421774
• Molecular Formula: C25H21Cl2NO5
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.08
• IUPAC Name: 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3)cc(Cl)c21
• InChI: InChI=1S/C25H21Cl2NO5/c26-21-14-19(15-22-23(21)20(25(30)31)11-13-32-22)33-18-8-6-17(7-9-18)24(29)28(27)12-10-16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,30,31)
• InChIKey: LIGCVKCVKRDLIQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 123421774) is 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3)cc(Cl)c21.

What is the InChIKey of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is LIGCVKCVKRDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c26-21-14-19(15-22-23(21)20(25(30)31)11-13-32-22)33-18-8-6-17(7-9-18)24(29)28(27)12-10-16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,30,31).

What are the key properties of 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 486.35 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 123421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).