[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C33H24ClFN2O5 — CID 19127278

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19127278) has the molecular formula C33H24ClFN2O5 and a molecular weight of 583.02 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 19127278
• Molecular Formula: C33H24ClFN2O5
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.14
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C33H24ClFN2O5/c1-39-30-16-22(7-14-28(30)40-19-21-4-10-24(35)11-5-21)32-26-13-12-25(17-29(26)42-33(37)27(32)18-36)41-31(38)15-6-20-2-8-23(34)9-3-20/h2-17,32H,19,37H2,1H3/b15-6+
• InChIKey: HWDTYHNDTQESQV-GIDUJCDVSA-N
• XLogP: 6.90
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19127278) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)ccc1OCc1ccc(F)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is HWDTYHNDTQESQV-GIDUJCDVSA-N. The full InChI is InChI=1S/C33H24ClFN2O5/c1-39-30-16-22(7-14-28(30)40-19-21-4-10-24(35)11-5-21)32-26-13-12-25(17-29(26)42-33(37)27(32)18-36)41-31(38)15-6-20-2-8-23(34)9-3-20/h2-17,32H,19,37H2,1H3/b15-6+.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 583.02 g/mol, XLogP of 6.90, 8 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] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19127278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).