ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C26H27N3O6 — CID 169391342

IUPACethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27N3O6/c1-6-33-25(30)22-15(2)34-24(28)20(14-27)23(22)19-13-17(29(31)32)9-12-21(19)35-18-10-7-16(8-11-18)26(3,4)5/h7-13,23H,6,28H2,1-5H3
InChIKeyBWLLJUNICHLZRJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.33
Rot. Bonds6

About ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391342) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391342
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Nameethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27N3O6/c1-6-33-25(30)22-15(2)34-24(28)20(14-27)23(22)19-13-17(29(31)32)9-12-21(19)35-18-10-7-16(8-11-18)26(3,4)5/h7-13,23H,6,28H2,1-5H3
InChIKeyBWLLJUNICHLZRJ-UHFFFAOYSA-N
XLogP5.33
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390502
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-4-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391135
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
(4R)-5-acetyl-2-amino-4-(2-chloro-4-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610780

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391342) is ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is BWLLJUNICHLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-6-33-25(30)22-15(2)34-24(28)20(14-27)23(22)19-13-17(29(31)32)9-12-21(19)35-18-10-7-16(8-11-18)26(3,4)5/h7-13,23H,6,28H2,1-5H3.
What are the key properties of ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-(4-tert-butylphenoxy)-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).