[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate

C32H23Cl2N3O7 — CID 19127851

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate (PubChem CID 19127851) has the molecular formula C32H23Cl2N3O7 and a molecular weight of 632.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate
• PubChem CID: 19127851
• Molecular Formula: C32H23Cl2N3O7
• Molecular Weight: 632.46 g/mol
• Exact Mass: 631.09
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H23Cl2N3O7/c1-2-41-29-13-18(8-12-27(29)42-17-19-7-9-20(33)14-25(19)34)30-23-11-10-21(15-28(23)44-31(36)24(30)16-35)43-32(38)22-5-3-4-6-26(22)37(39)40/h3-15,30H,2,17,36H2,1H3
• InChIKey: BEAPCEUCXZAMSI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 146.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.46
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate (CID 19127851) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is BEAPCEUCXZAMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2N3O7/c1-2-41-29-13-18(8-12-27(29)42-17-19-7-9-20(33)14-25(19)34)30-23-11-10-21(15-28(23)44-31(36)24(30)16-35)43-32(38)22-5-3-4-6-26(22)37(39)40/h3-15,30H,2,17,36H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate has a molecular weight of 632.46 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate is sourced from PubChem (CID 19127851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).