(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

C37H35ClF2N2O9 — CID 70134267

About (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 70134267) has the molecular formula C37H35ClF2N2O9 and a molecular weight of 725.14 g/mol. Its IUPAC name is (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
• PubChem CID: 70134267
• Molecular Formula: C37H35ClF2N2O9
• Molecular Weight: 725.14 g/mol
• Exact Mass: 724.20
• IUPAC Name: (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
• SMILES: CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C21H23ClFNO5.C16H12FNO4/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h10-11H,2-9,12H2,1H3;2-8,10H,1H3,(H,19,20)/t;10-/m.1/s1
• InChIKey: RWMRGZLNNLJSDF-RLGBJRSSSA-N
• XLogP: 7.68
• TPSA: 152.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.14
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The IUPAC name of (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (CID 70134267) is (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

What is the SMILES notation for (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The canonical SMILES for (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The InChIKey is RWMRGZLNNLJSDF-RLGBJRSSSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C16H12FNO4/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h10-11H,2-9,12H2,1H3;2-8,10H,1H3,(H,19,20)/t;10-/m.1/s1.

What are the key properties of (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 725.14 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 70134267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).