[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate

C34H29ClN2O7 — CID 19127515

About [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate (PubChem CID 19127515) has the molecular formula C34H29ClN2O7 and a molecular weight of 613.07 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
• PubChem CID: 19127515
• Molecular Formula: C34H29ClN2O7
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.17
• IUPAC Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4OC)ccc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C34H29ClN2O7/c1-3-40-31-16-21(12-15-29(31)41-19-22-8-4-5-9-26(22)35)33-24-14-13-23(17-30(24)44-34(37)25(33)18-36)43-32(38)20-42-28-11-7-6-10-27(28)39-2/h4-17,33H,3,19-20,37H2,1-2H3
• InChIKey: FXFXOVFEPUMCBT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate?

The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate (CID 19127515) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate.

What is the SMILES notation for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate?

The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4OC)ccc32)ccc1OCc1ccccc1Cl.

What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate?

The InChIKey is FXFXOVFEPUMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O7/c1-3-40-31-16-21(12-15-29(31)41-19-22-8-4-5-9-26(22)35)33-24-14-13-23(17-30(24)44-34(37)25(33)18-36)43-32(38)20-42-28-11-7-6-10-27(28)39-2/h4-17,33H,3,19-20,37H2,1-2H3.

What are the key properties of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate?

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate has a molecular weight of 613.07 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 19127515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).