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

C32H23Cl3N2O5 — CID 19126358

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19126358) has the molecular formula C32H23Cl3N2O5 and a molecular weight of 621.90 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
• PubChem CID: 19126358
• Molecular Formula: C32H23Cl3N2O5
• Molecular Weight: 621.90 g/mol
• Exact Mass: 620.07
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
• SMILES: Cc1cc(Cl)ccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C32H23Cl3N2O5/c1-18-12-21(33)6-11-28(18)40-17-30(38)41-24-9-10-25-29(14-24)42-32(37)26(15-36)31(25)19-3-7-23(8-4-19)39-16-20-2-5-22(34)13-27(20)35/h2-14,31H,16-17,37H2,1H3
• InChIKey: VUNSUPQWZSHNTO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	7.74
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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19126358) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is VUNSUPQWZSHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl3N2O5/c1-18-12-21(33)6-11-28(18)40-17-30(38)41-24-9-10-25-29(14-24)42-32(37)26(15-36)31(25)19-3-7-23(8-4-19)39-16-20-2-5-22(34)13-27(20)35/h2-14,31H,16-17,37H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 621.90 g/mol, XLogP of 7.74, 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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19126358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).