3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal

C20H18F2N4O4 — CID 19986240

IUPAC3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal
SMILESCOCCOCOn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O4/c1-28-10-11-29-13-30-26-20(23-24-25-26)18(12-27)19(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,12H,10-11,13H2,1H3
InChIKeyJAZJXNQFLTXDOE-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.16
Rot. Bonds10

About 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal

3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal (PubChem CID 19986240) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal
PubChem CID19986240
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal
SMILESCOCCOCOn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O4/c1-28-10-11-29-13-30-26-20(23-24-25-26)18(12-27)19(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,12H,10-11,13H2,1H3
InChIKeyJAZJXNQFLTXDOE-UHFFFAOYSA-N
XLogP2.16
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal (CID 19986240) is 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal is COCCOCOn1nnnc1C(C=O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal?
The InChIKey is JAZJXNQFLTXDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-28-10-11-29-13-30-26-20(23-24-25-26)18(12-27)19(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal?
3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal has a molecular weight of 416.38 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal is sourced from PubChem (CID 19986240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).