[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate

C30H29BrN2O5 — CID 19124950

About [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate (PubChem CID 19124950) has the molecular formula C30H29BrN2O5 and a molecular weight of 577.48 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate
• PubChem CID: 19124950
• Molecular Formula: C30H29BrN2O5
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.13
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C30H29BrN2O5/c1-4-35-27-15-20(7-12-25(27)36-14-13-18(2)3)28-23-11-10-22(16-26(23)38-29(33)24(28)17-32)37-30(34)19-5-8-21(31)9-6-19/h5-12,15-16,18,28H,4,13-14,33H2,1-3H3
• InChIKey: NFKBAOAGRJJSBB-UHFFFAOYSA-N
• XLogP: 6.71
• 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	577.48
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate (CID 19124950) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate?

The InChIKey is NFKBAOAGRJJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O5/c1-4-35-27-15-20(7-12-25(27)36-14-13-18(2)3)28-23-11-10-22(16-26(23)38-29(33)24(28)17-32)37-30(34)19-5-8-21(31)9-6-19/h5-12,15-16,18,28H,4,13-14,33H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate?

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate has a molecular weight of 577.48 g/mol, XLogP of 6.71, 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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 19124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).