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

C33H25ClN2O4 — CID 19125922

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 19125922) has the molecular formula C33H25ClN2O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
• PubChem CID: 19125922
• Molecular Formula: C33H25ClN2O4
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.15
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
• SMILES: Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)/C=C/c5ccccc5Cl)ccc43)cc2)cc1
• InChI: InChI=1S/C33H25ClN2O4/c1-21-6-8-22(9-7-21)20-38-25-13-10-24(11-14-25)32-27-16-15-26(18-30(27)40-33(36)28(32)19-35)39-31(37)17-12-23-4-2-3-5-29(23)34/h2-18,32H,20,36H2,1H3/b17-12+
• InChIKey: FOYNWAPDDFEQTJ-SFQUDFHCSA-N
• XLogP: 7.06
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 19125922) is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)/C=C/c5ccccc5Cl)ccc43)cc2)cc1.

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

The InChIKey is FOYNWAPDDFEQTJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C33H25ClN2O4/c1-21-6-8-22(9-7-21)20-38-25-13-10-24(11-14-25)32-27-16-15-26(18-30(27)40-33(36)28(32)19-35)39-31(37)17-12-23-4-2-3-5-29(23)34/h2-18,32H,20,36H2,1H3/b17-12+.

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 549.03 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19125922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).