[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

C31H21ClFN3O7 — CID 19127255

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (PubChem CID 19127255) has the molecular formula C31H21ClFN3O7 and a molecular weight of 601.97 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• PubChem CID: 19127255
• Molecular Formula: C31H21ClFN3O7
• Molecular Weight: 601.97 g/mol
• Exact Mass: 601.11
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C31H21ClFN3O7/c1-40-28-12-17(6-11-26(28)41-16-18-4-2-3-5-25(18)33)29-21-9-8-20(14-27(21)43-30(35)23(29)15-34)42-31(37)22-13-19(36(38)39)7-10-24(22)32/h2-14,29H,16,35H2,1H3
• InChIKey: IMEPQXPIXPINIQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 146.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.97
LogP ≤ 5	6.41
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-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (CID 19127255) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)ccc1OCc1ccccc1F.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The InChIKey is IMEPQXPIXPINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClFN3O7/c1-40-28-12-17(6-11-26(28)41-16-18-4-2-3-5-25(18)33)29-21-9-8-20(14-27(21)43-30(35)23(29)15-34)42-31(37)22-13-19(36(38)39)7-10-24(22)32/h2-14,29H,16,35H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 601.97 g/mol, XLogP of 6.41, 8 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-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 19127255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).