[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

C30H28N2O8 — CID 19124173

About [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (PubChem CID 19124173) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 19124173
• Molecular Formula: C30H28N2O8
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.18
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)cc1OC
• InChI: InChI=1S/C30H28N2O8/c1-6-11-38-22-10-7-17(12-24(22)34-2)27-20-9-8-19(15-23(20)40-29(32)21(27)16-31)39-30(33)18-13-25(35-3)28(37-5)26(14-18)36-4/h6-10,12-15,27H,1,11,32H2,2-5H3
• InChIKey: ZFZYAEYNHVKNFQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (CID 19124173) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is ZFZYAEYNHVKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8/c1-6-11-38-22-10-7-17(12-24(22)34-2)27-20-9-8-19(15-23(20)40-29(32)21(27)16-31)39-30(33)18-13-25(35-3)28(37-5)26(14-18)36-4/h6-10,12-15,27H,1,11,32H2,2-5H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 544.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19124173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).