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

C20H16F2N4O — CID 14723830

IUPAC(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
SMILESCCn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16F2N4O/c1-2-26-20(23-24-25-26)18(4-3-13-27)19(14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h3-13H,2H2,1H3/b4-3+
InChIKeyZNBXNXCFZCHODU-ONEGZZNKSA-N
MW366.37 g/mol
LogP3.69
Rot. Bonds6

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

(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal (PubChem CID 14723830) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
PubChem CID14723830
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
SMILESCCn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16F2N4O/c1-2-26-20(23-24-25-26)18(4-3-13-27)19(14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h3-13H,2H2,1H3/b4-3+
InChIKeyZNBXNXCFZCHODU-ONEGZZNKSA-N
XLogP3.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.69
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)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The IUPAC name of (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal (CID 14723830) is (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal.
What is the SMILES notation for (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The canonical SMILES for (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal is CCn1nnnc1C(/C=C/C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The InChIKey is ZNBXNXCFZCHODU-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H16F2N4O/c1-2-26-20(23-24-25-26)18(4-3-13-27)19(14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h3-13H,2H2,1H3/b4-3+.
What are the key properties of (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
(2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal has a molecular weight of 366.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal is sourced from PubChem (CID 14723830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).