(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal

C22H20F2N4O3 — CID 14723964

IUPAC(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal
SMILESCOCCOCn1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N4O3/c1-30-13-14-31-15-28-26-22(25-27-28)20(3-2-12-29)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h2-12H,13-15H2,1H3/b3-2+
InChIKeyMLSVCLIREWDOJE-NSCUHMNNSA-N
MW426.42 g/mol
LogP3.29
Rot. Bonds10

About (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal

(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal (PubChem CID 14723964) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal
PubChem CID14723964
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal
SMILESCOCCOCn1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N4O3/c1-30-13-14-31-15-28-26-22(25-27-28)20(3-2-12-29)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h2-12H,13-15H2,1H3/b3-2+
InChIKeyMLSVCLIREWDOJE-NSCUHMNNSA-N
XLogP3.29
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal?
The IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal (CID 14723964) is (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal.
What is the SMILES notation for (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal?
The canonical SMILES for (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal is COCCOCn1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.
What is the InChIKey of (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal?
The InChIKey is MLSVCLIREWDOJE-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-30-13-14-31-15-28-26-22(25-27-28)20(3-2-12-29)21(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h2-12H,13-15H2,1H3/b3-2+.
What are the key properties of (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal?
(2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal has a molecular weight of 426.42 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-fluorophenyl)-4-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]penta-2,4-dienal is sourced from PubChem (CID 14723964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).