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

C19H16F2N4O2 — CID 14723870

IUPAC3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
SMILESCC(C)n1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4O2/c1-11(2)25-18(22-23-24-25)17(19(26)27)16(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-11H,1-2H3,(H,26,27)
InChIKeyKMRLBURKWYMTLQ-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.58
Rot. Bonds5

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

3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid (PubChem CID 14723870) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
PubChem CID14723870
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
SMILESCC(C)n1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4O2/c1-11(2)25-18(22-23-24-25)17(19(26)27)16(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-11H,1-2H3,(H,26,27)
InChIKeyKMRLBURKWYMTLQ-UHFFFAOYSA-N
XLogP3.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid (CID 14723870) is 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid is CC(C)n1nnnc1C(C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The InChIKey is KMRLBURKWYMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-11(2)25-18(22-23-24-25)17(19(26)27)16(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-11H,1-2H3,(H,26,27).
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid has a molecular weight of 370.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 14723870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).