[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C32H22Cl2N2O4 — CID 19126401

About [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19126401) has the molecular formula C32H22Cl2N2O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 19126401
• Molecular Formula: C32H22Cl2N2O4
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.10
• IUPAC Name: [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C32H22Cl2N2O4/c33-23-11-9-21(28(34)16-23)10-14-30(37)39-25-12-13-26-29(17-25)40-32(36)27(18-35)31(26)22-7-4-8-24(15-22)38-19-20-5-2-1-3-6-20/h1-17,31H,19,36H2/b14-10+
• InChIKey: NMXLNEPTFYDSRU-GXDHUFHOSA-N
• XLogP: 7.41
• 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	569.44
LogP ≤ 5	7.41
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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19126401) is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The InChIKey is NMXLNEPTFYDSRU-GXDHUFHOSA-N. The full InChI is InChI=1S/C32H22Cl2N2O4/c33-23-11-9-21(28(34)16-23)10-14-30(37)39-25-12-13-26-29(17-25)40-32(36)27(18-35)31(26)22-7-4-8-24(15-22)38-19-20-5-2-1-3-6-20/h1-17,31H,19,36H2/b14-10+.

What are the key properties of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 569.44 g/mol, XLogP of 7.41, 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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19126401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).