[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate

C29H26Cl2N2O5 — CID 19129406

About [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (PubChem CID 19129406) has the molecular formula C29H26Cl2N2O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
• PubChem CID: 19129406
• Molecular Formula: C29H26Cl2N2O5
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.12
• IUPAC Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OC)c(Cl)c4)ccc32)cc1
• InChI: InChI=1S/C29H26Cl2N2O5/c1-3-4-5-12-36-19-8-6-17(7-9-19)26-21-11-10-20(15-25(21)38-28(33)22(26)16-32)37-29(34)18-13-23(30)27(35-2)24(31)14-18/h6-11,13-15,26H,3-5,12,33H2,1-2H3
• InChIKey: WBHYPQWACXYXCI-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (CID 19129406) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OC)c(Cl)c4)ccc32)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?

The InChIKey is WBHYPQWACXYXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5/c1-3-4-5-12-36-19-8-6-17(7-9-19)26-21-11-10-20(15-25(21)38-28(33)22(26)16-32)37-29(34)18-13-23(30)27(35-2)24(31)14-18/h6-11,13-15,26H,3-5,12,33H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate has a molecular weight of 553.44 g/mol, XLogP of 7.01, 9 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-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 19129406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).