ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

C16H18BrNO5 — CID 45273714

IUPACethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO5/c1-3-21-13(19)8-11-10-7-9(17)5-6-12(10)23-15(18)14(11)16(20)22-4-2/h5-7,11H,3-4,8,18H2,1-2H3
InChIKeyHRUCPMAUFWZHHA-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (PubChem CID 45273714) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
PubChem CID45273714
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Nameethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO5/c1-3-21-13(19)8-11-10-7-9(17)5-6-12(10)23-15(18)14(11)16(20)22-4-2/h5-7,11H,3-4,8,18H2,1-2H3
InChIKeyHRUCPMAUFWZHHA-UHFFFAOYSA-N
XLogP2.61
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (CID 45273714) is ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The InChIKey is HRUCPMAUFWZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-3-21-13(19)8-11-10-7-9(17)5-6-12(10)23-15(18)14(11)16(20)22-4-2/h5-7,11H,3-4,8,18H2,1-2H3.
What are the key properties of ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-bromo-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 45273714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).