[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

C32H23Cl3N2O5 — CID 19126667

About [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19126667) has the molecular formula C32H23Cl3N2O5 and a molecular weight of 621.90 g/mol. Its IUPAC name is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19126667
• Molecular Formula: C32H23Cl3N2O5
• Molecular Weight: 621.90 g/mol
• Exact Mass: 620.07
• IUPAC Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3)c2)cc1Cl
• InChI: InChI=1S/C32H23Cl3N2O5/c1-2-39-30-26(34)13-20(14-27(30)35)32(38)41-23-10-11-24-28(15-23)42-31(37)25(16-36)29(24)19-4-3-5-22(12-19)40-17-18-6-8-21(33)9-7-18/h3-15,29H,2,17,37H2,1H3
• InChIKey: ZFCSCQXTTVLDIA-UHFFFAOYSA-N
• XLogP: 8.06
• 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	8.06
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-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19126667) is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

What is the SMILES notation for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The canonical SMILES for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3)c2)cc1Cl.

What is the InChIKey of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The InChIKey is ZFCSCQXTTVLDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl3N2O5/c1-2-39-30-26(34)13-20(14-27(30)35)32(38)41-23-10-11-24-28(15-23)42-31(37)25(16-36)29(24)19-4-3-5-22(12-19)40-17-18-6-8-21(33)9-7-18/h3-15,29H,2,17,37H2,1H3.

What are the key properties of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 621.90 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19126667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).