[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

C30H28Cl2N2O4 — CID 19127967

About [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19127967) has the molecular formula C30H28Cl2N2O4 and a molecular weight of 551.47 g/mol. Its IUPAC name is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19127967
• Molecular Formula: C30H28Cl2N2O4
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.14
• IUPAC Name: [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C30H28Cl2N2O4/c1-5-12-36-27-23(31)13-18(14-24(27)32)29(35)37-20-10-11-21-25(15-20)38-28(34)22(16-33)26(21)17-6-8-19(9-7-17)30(2,3)4/h6-11,13-15,26H,5,12,34H2,1-4H3
• InChIKey: PEDUKOKKZZVPOW-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19127967) is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

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

The canonical SMILES for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc1Cl.

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

The InChIKey is PEDUKOKKZZVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N2O4/c1-5-12-36-27-23(31)13-18(14-24(27)32)29(35)37-20-10-11-21-25(15-20)38-28(34)22(16-33)26(21)17-6-8-19(9-7-17)30(2,3)4/h6-11,13-15,26H,5,12,34H2,1-4H3.

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

[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 551.47 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19127967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).