4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid

C20H18F2N4O2 — CID 172836991

IUPAC4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid
SMILESCC(C)n1nnnc1C(CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2/c1-12(2)26-20(23-24-25-26)17(11-18(27)28)19(13-3-7-15(21)8-4-13)14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyWGYYRRDAYTUZKY-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.97
Rot. Bonds6

About 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid

4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid (PubChem CID 172836991) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid
PubChem CID172836991
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid
SMILESCC(C)n1nnnc1C(CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2/c1-12(2)26-20(23-24-25-26)17(11-18(27)28)19(13-3-7-15(21)8-4-13)14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyWGYYRRDAYTUZKY-UHFFFAOYSA-N
XLogP3.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid?
The IUPAC name of 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid (CID 172836991) is 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid is CC(C)n1nnnc1C(CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid?
The InChIKey is WGYYRRDAYTUZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-12(2)26-20(23-24-25-26)17(11-18(27)28)19(13-3-7-15(21)8-4-13)14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,27,28).
What are the key properties of 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid?
4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid has a molecular weight of 384.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-3-(1-propan-2-yltetrazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 172836991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).