[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C34H27ClN2O7 — CID 19130002

About [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19130002) has the molecular formula C34H27ClN2O7 and a molecular weight of 611.05 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 19130002
• Molecular Formula: C34H27ClN2O7
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.15
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H27ClN2O7/c1-2-39-30-15-21(9-14-27(30)40-18-20-7-10-22(35)11-8-20)32-24-13-12-23(16-29(24)44-33(37)25(32)17-36)42-34(38)31-19-41-26-5-3-4-6-28(26)43-31/h3-16,31-32H,2,18-19,37H2,1H3
• InChIKey: OGMCVPYYTBFPBE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19130002) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is OGMCVPYYTBFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O7/c1-2-39-30-15-21(9-14-27(30)40-18-20-7-10-22(35)11-8-20)32-24-13-12-23(16-29(24)44-33(37)25(32)17-36)42-34(38)31-19-41-26-5-3-4-6-28(26)43-31/h3-16,31-32H,2,18-19,37H2,1H3.

What are the key properties of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 611.05 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19130002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).