ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

C14H14N6O4 — CID 76839366

IUPACethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1
InChIInChI=1S/C14H14N6O4/c1-2-24-14(23)13(22)6-12(21)11-4-9(7-17-19-15)3-10(5-11)8-18-20-16/h3-6,21H,2,7-8H2,1H3
InChIKeySJDBOPHJACVDGB-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.34
Rot. Bonds8

About ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 76839366) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID76839366
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nameethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1
InChIInChI=1S/C14H14N6O4/c1-2-24-14(23)13(22)6-12(21)11-4-9(7-17-19-15)3-10(5-11)8-18-20-16/h3-6,21H,2,7-8H2,1H3
InChIKeySJDBOPHJACVDGB-UHFFFAOYSA-N
XLogP3.34
TPSA161.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 86632809
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid
CID 174605051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 76839366) is ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1.
What is the InChIKey of ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is SJDBOPHJACVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-2-24-14(23)13(22)6-12(21)11-4-9(7-17-19-15)3-10(5-11)8-18-20-16/h3-6,21H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 330.30 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 76839366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).