(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal

C22H20F2N4O — CID 14723829

IUPAC(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
SMILESCC(C)(C)n1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N4O/c1-22(2,3)28-26-21(25-27-28)19(5-4-14-29)20(15-6-10-17(23)11-7-15)16-8-12-18(24)13-9-16/h4-14H,1-3H3/b5-4+
InChIKeyQKVRWGQURIXLQI-SNAWJCMRSA-N
MW394.43 g/mol
LogP4.42
Rot. Bonds5

About (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal

(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal (PubChem CID 14723829) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
PubChem CID14723829
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
SMILESCC(C)(C)n1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N4O/c1-22(2,3)28-26-21(25-27-28)19(5-4-14-29)20(15-6-10-17(23)11-7-15)16-8-12-18(24)13-9-16/h4-14H,1-3H3/b5-4+
InChIKeyQKVRWGQURIXLQI-SNAWJCMRSA-N
XLogP4.42
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.42
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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Related Compounds

(2E)-5,5-bis(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14539529
ethyl 3,3-bis(4-fluorophenyl)-2-[2-(1,1-dimethylethyl)-2H-tetrazol-5-yl]-2-propenoate
CID 14723818
2-(2-Tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enal
CID 14723825
3,3-Bis(4-Fluorophenyl)-2-(2-ethyl-2H-tetrazol-5-yl)-2-propenal
CID 14723827
3,3-Bis(4-fluorophenyl)-2-[2-(triphenylmethyl)-2H-tetrazol-5-yl]-2-propenal
CID 14723828
(2E)-4-(2-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
CID 14723831
(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal
CID 14723832
(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723834
3,3-Bis(4-fluorophenyl)-2-(2-methyl-2H-tetrazol-5-yl)-2-propenal
CID 14723845
(2E)-5,5-bis(4-fluorophenyl)-4-(2-methyltetrazol-5-yl)penta-2,4-dienal
CID 14723846
3,3-Bis(4-fluorophenyl)-2-[2-(1-methylethyl)-2H-tetrazol-5-yl]-2-propenal
CID 14723874
(2E)-5,5-bis(4-fluorophenyl)-4-(2-propan-2-yltetrazol-5-yl)penta-2,4-dienal
CID 14723879

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The IUPAC name of (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal (CID 14723829) is (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal.
What is the SMILES notation for (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The canonical SMILES for (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal is CC(C)(C)n1nnc(C(/C=C/C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.
What is the InChIKey of (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
The InChIKey is QKVRWGQURIXLQI-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-22(2,3)28-26-21(25-27-28)19(5-4-14-29)20(15-6-10-17(23)11-7-15)16-8-12-18(24)13-9-16/h4-14H,1-3H3/b5-4+.
What are the key properties of (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal?
(2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal has a molecular weight of 394.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2-tert-butyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal is sourced from PubChem (CID 14723829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).