(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal

C21H18F2N4O — CID 14723879

IUPAC(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal
SMILESCC(C)n1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C21H18F2N4O/c1-14(2)27-25-21(24-26-27)19(4-3-13-28)20(15-5-9-17(22)10-6-15)16-7-11-18(23)12-8-16/h3-14H,1-2H3/b4-3+
InChIKeyZQUJTGCLZSLQPB-ONEGZZNKSA-N
MW380.40 g/mol
LogP4.25
Rot. Bonds6

About (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal

(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal (PubChem CID 14723879) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal
PubChem CID14723879
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal
SMILESCC(C)n1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C21H18F2N4O/c1-14(2)27-25-21(24-26-27)19(4-3-13-28)20(15-5-9-17(22)10-6-15)16-7-11-18(23)12-8-16/h3-14H,1-2H3/b4-3+
InChIKeyZQUJTGCLZSLQPB-ONEGZZNKSA-N
XLogP4.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.25
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-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal?
The IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal (CID 14723879) is (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal.
What is the SMILES notation for (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal?
The canonical SMILES for (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal is CC(C)n1nnc(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-propan-2-yltetrazol-5-yl)penta-2,4-dienal?
The InChIKey is ZQUJTGCLZSLQPB-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-14(2)27-25-21(24-26-27)19(4-3-13-28)20(15-5-9-17(22)10-6-15)16-7-11-18(23)12-8-16/h3-14H,1-2H3/b4-3+.
What are the key properties of (2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal?
(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal has a molecular weight of 380.40 g/mol, XLogP of 4.25, 6 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-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal is sourced from PubChem (CID 14723879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).