(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid

C19H12ClF3O4 — CID 143583579

About (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid

(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid (PubChem CID 143583579) has the molecular formula C19H12ClF3O4 and a molecular weight of 396.75 g/mol. Its IUPAC name is (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
• PubChem CID: 143583579
• Molecular Formula: C19H12ClF3O4
• Molecular Weight: 396.75 g/mol
• Exact Mass: 396.04
• IUPAC Name: (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
• SMILES: C=C1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[C@H]2[C@@H]1[C@@H]2C(=O)O
• InChI: InChI=1S/C19H12ClF3O4/c1-8-15-16(17(15)18(24)25)11-4-3-10(7-14(11)26-8)27-13-5-2-9(6-12(13)20)19(21,22)23/h2-7,15-17H,1H2,(H,24,25)/t15-,16+,17+/m1/s1
• InChIKey: XKVQOAUEUHYCKX-IKGGRYGDSA-N
• XLogP: 5.47
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?

The IUPAC name of (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid (CID 143583579) is (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid.

What is the SMILES notation for (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?

The canonical SMILES for (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid is C=C1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[C@H]2[C@@H]1[C@@H]2C(=O)O.

What is the InChIKey of (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?

The InChIKey is XKVQOAUEUHYCKX-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H12ClF3O4/c1-8-15-16(17(15)18(24)25)11-4-3-10(7-14(11)26-8)27-13-5-2-9(6-12(13)20)19(21,22)23/h2-7,15-17H,1H2,(H,24,25)/t15-,16+,17+/m1/s1.

What are the key properties of (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?

(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 396.75 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 143583579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).