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

C34H29ClN2O6 — CID 19127160

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate (PubChem CID 19127160) has the molecular formula C34H29ClN2O6 and a molecular weight of 597.07 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
• PubChem CID: 19127160
• Molecular Formula: C34H29ClN2O6
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.17
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
• SMILES: CCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C34H29ClN2O6/c1-3-21-6-11-25(12-7-21)40-20-32(38)42-26-13-14-27-30(17-26)43-34(37)28(18-36)33(27)23-8-15-29(31(16-23)39-2)41-19-22-4-9-24(35)10-5-22/h4-17,33H,3,19-20,37H2,1-2H3
• InChIKey: JRHVMGIQIQGOGT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	6.69
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-ethylphenoxy)acetate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate (CID 19127160) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1.

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

The InChIKey is JRHVMGIQIQGOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O6/c1-3-21-6-11-25(12-7-21)40-20-32(38)42-26-13-14-27-30(17-26)43-34(37)28(18-36)33(27)23-8-15-29(31(16-23)39-2)41-19-22-4-9-24(35)10-5-22/h4-17,33H,3,19-20,37H2,1-2H3.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate has a molecular weight of 597.07 g/mol, XLogP of 6.69, 10 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-ethylphenoxy)acetate is sourced from PubChem (CID 19127160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).