(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal

C17H13FN4O — CID 14724026

IUPAC(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal
SMILESCn1nnnc1/C(C=O)=C(/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O/c1-22-17(19-20-21-22)15(11-23)16(12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-11H,1H3/b16-15-
InChIKeyHCNRPZKESLPGRU-NXVVXOECSA-N
MW308.32 g/mol
LogP2.51
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal

(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal (PubChem CID 14724026) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal
PubChem CID14724026
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal
SMILESCn1nnnc1/C(C=O)=C(/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O/c1-22-17(19-20-21-22)15(11-23)16(12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-11H,1H3/b16-15-
InChIKeyHCNRPZKESLPGRU-NXVVXOECSA-N
XLogP2.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal (CID 14724026) is (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal is Cn1nnnc1/C(C=O)=C(/c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal?
The InChIKey is HCNRPZKESLPGRU-NXVVXOECSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-22-17(19-20-21-22)15(11-23)16(12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-11H,1H3/b16-15-.
What are the key properties of (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal?
(E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal has a molecular weight of 308.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)-3-phenylprop-2-enal is sourced from PubChem (CID 14724026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).