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

C32H24BrClN2O6 — CID 19127110

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19127110) has the molecular formula C32H24BrClN2O6 and a molecular weight of 647.91 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• PubChem CID: 19127110
• Molecular Formula: C32H24BrClN2O6
• Molecular Weight: 647.91 g/mol
• Exact Mass: 646.05
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H24BrClN2O6/c1-38-29-14-20(4-13-27(29)40-17-19-2-7-22(34)8-3-19)31-25-12-11-24(15-28(25)42-32(36)26(31)16-35)41-30(37)18-39-23-9-5-21(33)6-10-23/h2-15,31H,17-18,36H2,1H3
• InChIKey: YKYVDXXXIJLZSB-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.91
LogP ≤ 5	6.89
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-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19127110) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is YKYVDXXXIJLZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrClN2O6/c1-38-29-14-20(4-13-27(29)40-17-19-2-7-22(34)8-3-19)31-25-12-11-24(15-28(25)42-32(36)26(31)16-35)41-30(37)18-39-23-9-5-21(33)6-10-23/h2-15,31H,17-18,36H2,1H3.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 647.91 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19127110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).