[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

C35H31FN2O6 — CID 19127242

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (PubChem CID 19127242) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
• PubChem CID: 19127242
• Molecular Formula: C35H31FN2O6
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.22
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
• SMILES: CCc1ccc(OC(C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)c(OC)c2)cc1
• InChI: InChI=1S/C35H31FN2O6/c1-4-22-9-12-25(13-10-22)42-21(2)35(39)43-26-14-15-27-31(18-26)44-34(38)28(19-37)33(27)23-11-16-30(32(17-23)40-3)41-20-24-7-5-6-8-29(24)36/h5-18,21,33H,4,20,38H2,1-3H3
• InChIKey: YAFWWSGQIAKNJB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (CID 19127242) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate is CCc1ccc(OC(C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)c(OC)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The InChIKey is YAFWWSGQIAKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-4-22-9-12-25(13-10-22)42-21(2)35(39)43-26-14-15-27-31(18-26)44-34(38)28(19-37)33(27)23-11-16-30(32(17-23)40-3)41-20-24-7-5-6-8-29(24)36/h5-18,21,33H,4,20,38H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate has a molecular weight of 594.64 g/mol, XLogP of 6.57, 10 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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate is sourced from PubChem (CID 19127242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).