ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C27H28BrNO5 — CID 3903223

About ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3903223) has the molecular formula C27H28BrNO5 and a molecular weight of 526.43 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• PubChem CID: 3903223
• Molecular Formula: C27H28BrNO5
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.12
• IUPAC Name: ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H28BrNO5/c1-4-32-26(31)24-22(23-19(30)13-27(2,3)14-21(23)34-25(24)29)18-12-17(28)10-11-20(18)33-15-16-8-6-5-7-9-16/h5-12,22H,4,13-15,29H2,1-3H3
• InChIKey: KEMHSLXBKKEXOK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The IUPAC name of ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 3903223) is ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The canonical SMILES for ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)ccc1OCc1ccccc1.

What is the InChIKey of ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The InChIKey is KEMHSLXBKKEXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO5/c1-4-32-26(31)24-22(23-19(30)13-27(2,3)14-21(23)34-25(24)29)18-12-17(28)10-11-20(18)33-15-16-8-6-5-7-9-16/h5-12,22H,4,13-15,29H2,1-3H3.

What are the key properties of ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 526.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3903223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).