[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

C32H20Cl5FN2O6 — CID 19127327

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19127327) has the molecular formula C32H20Cl5FN2O6 and a molecular weight of 724.78 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19127327
• Molecular Formula: C32H20Cl5FN2O6
• Molecular Weight: 724.78 g/mol
• Exact Mass: 721.97
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C32H20Cl5FN2O6/c1-42-23-10-16(4-9-21(23)43-13-15-2-5-17(38)6-3-15)25-19-8-7-18(11-22(19)46-32(40)20(25)12-39)45-24(41)14-44-31-29(36)27(34)26(33)28(35)30(31)37/h2-11,25H,13-14,40H2,1H3
• InChIKey: OJRAXRUQMHFDRV-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.78
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19127327) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)ccc1OCc1ccc(F)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The InChIKey is OJRAXRUQMHFDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl5FN2O6/c1-42-23-10-16(4-9-21(23)43-13-15-2-5-17(38)6-3-15)25-19-8-7-18(11-22(19)46-32(40)20(25)12-39)45-24(41)14-44-31-29(36)27(34)26(33)28(35)30(31)37/h2-11,25H,13-14,40H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 724.78 g/mol, XLogP of 8.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19127327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).