[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate

C27H21ClN2O5 — CID 19128529

About [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate (PubChem CID 19128529) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
• PubChem CID: 19128529
• Molecular Formula: C27H21ClN2O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.11
• IUPAC Name: [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)c(Cl)c4)ccc32)cc1
• InChI: InChI=1S/C27H21ClN2O5/c1-3-12-33-18-7-4-16(5-8-18)25-20-10-9-19(14-24(20)35-26(30)21(25)15-29)34-27(31)17-6-11-23(32-2)22(28)13-17/h3-11,13-14,25H,1,12,30H2,2H3
• InChIKey: ZYMLKNSBKZBROO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate (CID 19128529) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)c(Cl)c4)ccc32)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?

The InChIKey is ZYMLKNSBKZBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-3-12-33-18-7-4-16(5-8-18)25-20-10-9-19(14-24(20)35-26(30)21(25)15-29)34-27(31)17-6-11-23(32-2)22(28)13-17/h3-11,13-14,25H,1,12,30H2,2H3.

What are the key properties of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate has a molecular weight of 488.93 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate is sourced from PubChem (CID 19128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).