2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C30H24Cl2F3NO5 — CID 153200557

About 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 153200557) has the molecular formula C30H24Cl2F3NO5 and a molecular weight of 606.42 g/mol. Its IUPAC name is 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
• PubChem CID: 153200557
• Molecular Formula: C30H24Cl2F3NO5
• Molecular Weight: 606.42 g/mol
• Exact Mass: 605.10
• IUPAC Name: 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
• SMILES: NC(=C(COc1ccc(C2CCc3cc(C(=O)O)ccc3O2)c(C(F)(F)F)c1)C(=O)C1CC1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H24Cl2F3NO5/c31-22-2-1-3-23(32)26(22)27(36)20(28(37)15-4-5-15)14-40-18-8-9-19(21(13-18)30(33,34)35)25-11-6-16-12-17(29(38)39)7-10-24(16)41-25/h1-3,7-10,12-13,15,25H,4-6,11,14,36H2,(H,38,39)
• InChIKey: OXTZMPKIICAITP-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.42
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The IUPAC name of 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 153200557) is 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

What is the SMILES notation for 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The canonical SMILES for 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is NC(=C(COc1ccc(C2CCc3cc(C(=O)O)ccc3O2)c(C(F)(F)F)c1)C(=O)C1CC1)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The InChIKey is OXTZMPKIICAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F3NO5/c31-22-2-1-3-23(32)26(22)27(36)20(28(37)15-4-5-15)14-40-18-8-9-19(21(13-18)30(33,34)35)25-11-6-16-12-17(29(38)39)7-10-24(16)41-25/h1-3,7-10,12-13,15,25H,4-6,11,14,36H2,(H,38,39).

What are the key properties of 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 606.42 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 153200557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).