2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

C24H18ClFO5 — CID 71612680

About 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71612680) has the molecular formula C24H18ClFO5 and a molecular weight of 440.85 g/mol. Its IUPAC name is 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• PubChem CID: 71612680
• Molecular Formula: C24H18ClFO5
• Molecular Weight: 440.85 g/mol
• Exact Mass: 440.08
• IUPAC Name: 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccc(F)cc2Cl)c1)O3
• InChI: InChI=1S/C24H18ClFO5/c25-19-8-16(26)4-5-17(19)13-2-1-3-14(6-13)23-12-30-21-9-18-15(7-24(27)28)11-29-20(18)10-22(21)31-23/h1-6,8-10,15,23H,7,11-12H2,(H,27,28)/t15-,23?/m1/s1
• InChIKey: JPTXYNMLYMHISJ-NKTHEXPSSA-N
• XLogP: 5.61
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The IUPAC name of 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71612680) is 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

What is the SMILES notation for 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The canonical SMILES for 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccc(F)cc2Cl)c1)O3.

What is the InChIKey of 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

The InChIKey is JPTXYNMLYMHISJ-NKTHEXPSSA-N. The full InChI is InChI=1S/C24H18ClFO5/c25-19-8-16(26)4-5-17(19)13-2-1-3-14(6-13)23-12-30-21-9-18-15(7-24(27)28)11-29-20(18)10-22(21)31-23/h1-6,8-10,15,23H,7,11-12H2,(H,27,28)/t15-,23?/m1/s1.

What are the key properties of 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?

2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 440.85 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71612680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).