methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate

C12H10FN3O2 — CID 101450816

IUPACmethyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1cccc(F)c1)N=[N+]=[N-]
InChIInChI=1S/C12H10FN3O2/c1-18-12(17)11(15-16-14)7-3-5-9-4-2-6-10(13)8-9/h2-8H,1H3/b5-3+,11-7-
InChIKeyUAMCVYWTUVJDOF-PGACXJNKSA-N
MW247.23 g/mol
LogP3.21
Rot. Bonds4

About methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate

methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate (PubChem CID 101450816) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate
PubChem CID101450816
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Namemethyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1cccc(F)c1)N=[N+]=[N-]
InChIInChI=1S/C12H10FN3O2/c1-18-12(17)11(15-16-14)7-3-5-9-4-2-6-10(13)8-9/h2-8H,1H3/b5-3+,11-7-
InChIKeyUAMCVYWTUVJDOF-PGACXJNKSA-N
XLogP3.21
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.21
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

(Z)-4-Benzylidene-2-methyloxazol-5(4H)-one
CID 1551279
methyl (2E)-3-(4-fluorophenyl)prop-2-enoate
CID 958751
2-Methyl-4-(phenylmethylene)oxazol-5(4H)-one
CID 1551278
(Z)-2-amino-3-phenylpropenoic acid methyl ester
CID 10773647
Methyl (E)-3-fluorocinnamate
CID 13415099
alpha-Acetylamino-4-fluorocinnamic acid methyl ester
CID 5730407
(4Z)-4-[(4-fluorophenyl)methylene]-2-methyl-oxazol-5-one
CID 2306688
2-Propenoic acid, 3-(4-fluorophenyl)-, methyl ester
CID 958750
Methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
CID 53235647
methyl (Z)-2-azido-3-phenylprop-2-enoate
CID 5386164
(4Z)-4-[(3-fluorophenyl)methylene]-2-methyl-oxazol-5-one
CID 5388462
(Z)-2-(tert-butyl)-4-(2-fluorobenzylidene)oxazol-5(4H)-one
CID 6105168

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate (CID 101450816) is methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate is COC(=O)/C(=C/C=C/c1cccc(F)c1)N=[N+]=[N-].
What is the InChIKey of methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate?
The InChIKey is UAMCVYWTUVJDOF-PGACXJNKSA-N. The full InChI is InChI=1S/C12H10FN3O2/c1-18-12(17)11(15-16-14)7-3-5-9-4-2-6-10(13)8-9/h2-8H,1H3/b5-3+,11-7-.
What are the key properties of methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate?
methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate has a molecular weight of 247.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-azido-5-(3-fluorophenyl)penta-2,4-dienoate is sourced from PubChem (CID 101450816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).