[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium

C12H13FNO3+ — CID 143149453

IUPAC[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
SMILESO=C(O)/C(=C/C=C\Cc1ccc(F)cc1)[NH2+]O
InChIInChI=1S/C12H12FNO3/c13-10-7-5-9(6-8-10)3-1-2-4-11(14-17)12(15)16/h1-2,4-8,14,17H,3H2,(H,15,16)/p+1/b2-1-,11-4-
InChIKeyYMFDXWAZORKBQH-GOLXNKMZSA-O
MW238.24 g/mol
LogP0.85
Rot. Bonds5

About [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium

[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium (PubChem CID 143149453) has the molecular formula C12H13FNO3+ and a molecular weight of 238.24 g/mol. Its IUPAC name is [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
PubChem CID143149453
Molecular FormulaC12H13FNO3+
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
SMILESO=C(O)/C(=C/C=C\Cc1ccc(F)cc1)[NH2+]O
InChIInChI=1S/C12H12FNO3/c13-10-7-5-9(6-8-10)3-1-2-4-11(14-17)12(15)16/h1-2,4-8,14,17H,3H2,(H,15,16)/p+1/b2-1-,11-4-
InChIKeyYMFDXWAZORKBQH-GOLXNKMZSA-O
XLogP0.85
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 5702627
(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5706462
(Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458512
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
p-Fluoro-alpha-acetamidocinnamic Acid
CID 739166
P-Fluoro-A-acetamidocinnamic acid
CID 5399285
Styryldehydroalanine
CID 6443639
Azidocinnamic acid
CID 54410159
2-Nitro-3-phenylprop-2-enoic acid
CID 54529426
Aethyl-Amidozimmtsaure
CID 69845269
2-Acetamido-3-(3-fluorophenyl)prop-2-enoic acid
CID 4767925
(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
CID 18441895

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium?
The IUPAC name of [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium (CID 143149453) is [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium.
What is the SMILES notation for [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium?
The canonical SMILES for [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium is O=C(O)/C(=C/C=C\Cc1ccc(F)cc1)[NH2+]O.
What is the InChIKey of [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium?
The InChIKey is YMFDXWAZORKBQH-GOLXNKMZSA-O. The full InChI is InChI=1S/C12H12FNO3/c13-10-7-5-9(6-8-10)3-1-2-4-11(14-17)12(15)16/h1-2,4-8,14,17H,3H2,(H,15,16)/p+1/b2-1-,11-4-.
What are the key properties of [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium?
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium has a molecular weight of 238.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 143149453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).