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

C24H18F2N4O2 — CID 14877939

IUPACethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1nnnc1-c1ccccc1
InChIInChI=1S/C24H18F2N4O2/c1-2-32-24(31)22(30-23(27-28-29-30)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3
InChIKeyXRWRDVZSXXBKSZ-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.60
Rot. Bonds6

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

ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 14877939) has the molecular formula C24H18F2N4O2 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID14877939
Molecular FormulaC24H18F2N4O2
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1nnnc1-c1ccccc1
InChIInChI=1S/C24H18F2N4O2/c1-2-32-24(31)22(30-23(27-28-29-30)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3
InChIKeyXRWRDVZSXXBKSZ-UHFFFAOYSA-N
XLogP4.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.60
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-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 14877939) is ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1nnnc1-c1ccccc1.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is XRWRDVZSXXBKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2/c1-2-32-24(31)22(30-23(27-28-29-30)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
ethyl 3,3-bis(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 432.43 g/mol, XLogP of 4.60, 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-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 14877939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).