[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

C31H21BrCl2N2O5 — CID 19126870

About [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19126870) has the molecular formula C31H21BrCl2N2O5 and a molecular weight of 652.33 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• PubChem CID: 19126870
• Molecular Formula: C31H21BrCl2N2O5
• Molecular Weight: 652.33 g/mol
• Exact Mass: 650.00
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C31H21BrCl2N2O5/c32-20-5-8-22(9-6-20)39-17-29(37)40-24-10-11-25-28(14-24)41-31(36)26(15-35)30(25)18-2-1-3-23(12-18)38-16-19-4-7-21(33)13-27(19)34/h1-14,30H,16-17,36H2
• InChIKey: DTQNBBIWFGALOM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.33
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19126870) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is DTQNBBIWFGALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrCl2N2O5/c32-20-5-8-22(9-6-20)39-17-29(37)40-24-10-11-25-28(14-24)41-31(36)26(15-35)30(25)18-2-1-3-23(12-18)38-16-19-4-7-21(33)13-27(19)34/h1-14,30H,16-17,36H2.

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 652.33 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19126870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).