methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate

C12H11N3O2 — CID 6376749

IUPACmethyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C12H11N3O2/c1-17-12(16)11(14-15-13)9-5-8-10-6-3-2-4-7-10/h2-9H,1H3/b8-5+,11-9+
InChIKeyCLVBIIZLIRGDIZ-OSODFHRSSA-N
MW229.24 g/mol
LogP3.07
Rot. Bonds4

About methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate

methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate (PubChem CID 6376749) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
PubChem CID6376749
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Namemethyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C12H11N3O2/c1-17-12(16)11(14-15-13)9-5-8-10-6-3-2-4-7-10/h2-9H,1H3/b8-5+,11-9+
InChIKeyCLVBIIZLIRGDIZ-OSODFHRSSA-N
XLogP3.07
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
CID 135358812

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate (CID 6376749) is methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate is COC(=O)/C(=C\C=C\c1ccccc1)N=[N+]=[N-].
What is the InChIKey of methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate?
The InChIKey is CLVBIIZLIRGDIZ-OSODFHRSSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-17-12(16)11(14-15-13)9-5-8-10-6-3-2-4-7-10/h2-9H,1H3/b8-5+,11-9+.
What are the key properties of methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate?
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate has a molecular weight of 229.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 6376749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).