ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate

C27H22BrN3O4 — CID 89319914

IUPACethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(N=O)cc2)c1N)c1ccccc1
InChIInChI=1S/C27H22BrN3O4/c1-2-34-27(32)25(18-8-4-3-5-9-18)35-26-24(29)21(17-12-14-19(31-33)15-13-17)16-23(30-26)20-10-6-7-11-22(20)28/h3-16,25H,2,29H2,1H3
InChIKeySLGRNMNOYJPVFV-UHFFFAOYSA-N
MW532.39 g/mol
LogP6.84
Rot. Bonds8

About ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate

ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate (PubChem CID 89319914) has the molecular formula C27H22BrN3O4 and a molecular weight of 532.39 g/mol. Its IUPAC name is ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate
PubChem CID89319914
Molecular FormulaC27H22BrN3O4
Molecular Weight532.39 g/mol
Exact Mass531.08
IUPAC Nameethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(N=O)cc2)c1N)c1ccccc1
InChIInChI=1S/C27H22BrN3O4/c1-2-34-27(32)25(18-8-4-3-5-9-18)35-26-24(29)21(17-12-14-19(31-33)15-13-17)16-23(30-26)20-10-6-7-11-22(20)28/h3-16,25H,2,29H2,1H3
InChIKeySLGRNMNOYJPVFV-UHFFFAOYSA-N
XLogP6.84
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate (CID 89319914) is ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate is CCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(N=O)cc2)c1N)c1ccccc1.
What is the InChIKey of ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The InChIKey is SLGRNMNOYJPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O4/c1-2-34-27(32)25(18-8-4-3-5-9-18)35-26-24(29)21(17-12-14-19(31-33)15-13-17)16-23(30-26)20-10-6-7-11-22(20)28/h3-16,25H,2,29H2,1H3.
What are the key properties of ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate has a molecular weight of 532.39 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate is sourced from PubChem (CID 89319914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).