ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate

C22H22F2N4O2 — CID 14723818

IUPACethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C22H22F2N4O2/c1-5-30-21(29)19(20-25-27-28(26-20)22(2,3)4)18(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h6-13H,5H2,1-4H3
InChIKeyHCQUVZBEXVLZAN-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate

ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate (PubChem CID 14723818) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
PubChem CID14723818
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Nameethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C22H22F2N4O2/c1-5-30-21(29)19(20-25-27-28(26-20)22(2,3)4)18(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h6-13H,5H2,1-4H3
InChIKeyHCQUVZBEXVLZAN-UHFFFAOYSA-N
XLogP4.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate (CID 14723818) is ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(C)(C)C)n1.
What is the InChIKey of ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
The InChIKey is HCQUVZBEXVLZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-5-30-21(29)19(20-25-27-28(26-20)22(2,3)4)18(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate?
ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butyltetrazol-5-yl)-3,3-bis(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 14723818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).