[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate

C30H30N2O6 — CID 139582535

About [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate

[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate (PubChem CID 139582535) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
• PubChem CID: 139582535
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
• SMILES: CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCC)c(OC)c2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-4-14-35-21-9-6-19(7-10-21)30(33)37-22-11-12-23-26(17-22)38-29(32)24(18-31)28(23)20-8-13-25(36-15-5-2)27(16-20)34-3/h6-13,16-17,28H,4-5,14-15,32H2,1-3H3
• InChIKey: LEFGFZKZQAREQI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate (CID 139582535) is [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCC)c(OC)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?

The InChIKey is LEFGFZKZQAREQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-14-35-21-9-6-19(7-10-21)30(33)37-22-11-12-23-26(17-22)38-29(32)24(18-31)28(23)20-8-13-25(36-15-5-2)27(16-20)34-3/h6-13,16-17,28H,4-5,14-15,32H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate?

[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate has a molecular weight of 514.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate is sourced from PubChem (CID 139582535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).