[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate

C29H26N2O7 — CID 19123465

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate (PubChem CID 19123465) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
• PubChem CID: 19123465
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
• SMILES: C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H26N2O7/c1-5-12-36-19-8-6-17(7-9-19)29(32)37-20-10-11-21-23(15-20)38-28(31)22(16-30)26(21)18-13-24(33-2)27(35-4)25(14-18)34-3/h5-11,13-15,26H,1,12,31H2,2-4H3
• InChIKey: CTAYGMJHGTWUQC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate (CID 19123465) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cc(OC)c(OC)c(OC)c2)cc1.

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

The InChIKey is CTAYGMJHGTWUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-5-12-36-19-8-6-17(7-9-19)29(32)37-20-10-11-21-23(15-20)38-28(31)22(16-30)26(21)18-13-24(33-2)27(35-4)25(14-18)34-3/h5-11,13-15,26H,1,12,31H2,2-4H3.

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

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate has a molecular weight of 514.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 19123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).