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

C31H28Cl2N2O6 — CID 19128976

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

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19128976) has the molecular formula C31H28Cl2N2O6 and a molecular weight of 595.48 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19128976
• Molecular Formula: C31H28Cl2N2O6
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.13
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCCCC)c(Cl)c4)ccc32)cc1OC
• InChI: InChI=1S/C31H28Cl2N2O6/c1-4-6-12-39-29-23(32)13-19(14-24(29)33)31(36)40-20-8-9-21-26(16-20)41-30(35)22(17-34)28(21)18-7-10-25(38-11-5-2)27(15-18)37-3/h5,7-10,13-16,28H,2,4,6,11-12,35H2,1,3H3
• InChIKey: SMBBJSRSMNITSW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 4-butoxy-3,5-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19128976) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

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

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

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

The InChIKey is SMBBJSRSMNITSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O6/c1-4-6-12-39-29-23(32)13-19(14-24(29)33)31(36)40-20-8-9-21-26(16-20)41-30(35)22(17-34)28(21)18-7-10-25(38-11-5-2)27(15-18)37-3/h5,7-10,13-16,28H,2,4,6,11-12,35H2,1,3H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 595.48 g/mol, XLogP of 7.18, 11 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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19128976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).