(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

C19H14F2N4O — CID 14539529

IUPAC(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESCn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O/c1-25-19(22-23-24-25)17(3-2-12-26)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h2-12H,1H3/b3-2+
InChIKeyHZFRQMOECFLXIV-NSCUHMNNSA-N
MW352.34 g/mol
LogP3.20
Rot. Bonds5

About (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (PubChem CID 14539529) has the molecular formula C19H14F2N4O and a molecular weight of 352.34 g/mol. Its IUPAC name is (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
PubChem CID14539529
Molecular FormulaC19H14F2N4O
Molecular Weight352.34 g/mol
Exact Mass352.11
IUPAC Name(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESCn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14F2N4O/c1-25-19(22-23-24-25)17(3-2-12-26)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h2-12H,1H3/b3-2+
InChIKeyHZFRQMOECFLXIV-NSCUHMNNSA-N
XLogP3.20
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (CID 14539529) is (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.
What is the SMILES notation for (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The canonical SMILES for (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is Cn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The InChIKey is HZFRQMOECFLXIV-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H14F2N4O/c1-25-19(22-23-24-25)17(3-2-12-26)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h2-12H,1H3/b3-2+.
What are the key properties of (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal has a molecular weight of 352.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is sourced from PubChem (CID 14539529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).