[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate

C31H21Cl2FN2O5 — CID 19127284

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19127284) has the molecular formula C31H21Cl2FN2O5 and a molecular weight of 591.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
• PubChem CID: 19127284
• Molecular Formula: C31H21Cl2FN2O5
• Molecular Weight: 591.42 g/mol
• Exact Mass: 590.08
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H21Cl2FN2O5/c1-38-28-12-18(4-11-26(28)39-16-17-2-6-20(34)7-3-17)29-23-10-8-21(14-27(23)41-30(36)24(29)15-35)40-31(37)22-9-5-19(32)13-25(22)33/h2-14,29H,16,36H2,1H3
• InChIKey: LUBZOJCMTXVDJH-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.42
LogP ≤ 5	7.16
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-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19127284) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccc(F)cc1.

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

The InChIKey is LUBZOJCMTXVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2FN2O5/c1-38-28-12-18(4-11-26(28)39-16-17-2-6-20(34)7-3-17)29-23-10-8-21(14-27(23)41-30(36)24(29)15-35)40-31(37)22-9-5-19(32)13-25(22)33/h2-14,29H,16,36H2,1H3.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 591.42 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19127284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).