ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate

C21H20F2N4O2 — CID 14723869

IUPACethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C
InChIInChI=1S/C21H20F2N4O2/c1-4-29-21(28)19(20-24-25-26-27(20)13(2)3)18(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-13H,4H2,1-3H3
InChIKeyANOKHKOYDARDMS-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.05
Rot. Bonds6

About ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate

ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate (PubChem CID 14723869) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate
PubChem CID14723869
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C
InChIInChI=1S/C21H20F2N4O2/c1-4-29-21(28)19(20-24-25-26-27(20)13(2)3)18(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-13H,4H2,1-3H3
InChIKeyANOKHKOYDARDMS-UHFFFAOYSA-N
XLogP4.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.05
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 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate (CID 14723869) is ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate?
The InChIKey is ANOKHKOYDARDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-4-29-21(28)19(20-24-25-26-27(20)13(2)3)18(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate?
ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate has a molecular weight of 398.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 14723869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).