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

C20H18F2N4O3 — CID 14723961

IUPAC3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal
SMILESCOCCOCn1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N4O3/c1-28-10-11-29-13-26-24-20(23-25-26)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
InChIKeyJVCKBXLCKSMUOI-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.73
Rot. Bonds9

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

3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal (PubChem CID 14723961) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal
PubChem CID14723961
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal
SMILESCOCCOCn1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N4O3/c1-28-10-11-29-13-26-24-20(23-25-26)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
InChIKeyJVCKBXLCKSMUOI-UHFFFAOYSA-N
XLogP2.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal (CID 14723961) is 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal is COCCOCn1nnc(C(C=O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal?
The InChIKey is JVCKBXLCKSMUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-28-10-11-29-13-26-24-20(23-25-26)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-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal?
3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal has a molecular weight of 400.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enal is sourced from PubChem (CID 14723961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).