3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid

C23H27FO2 — CID 70030268

IUPAC3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid
SMILESCCC/C=C(/F)c1ccc(-c2cccc(C(=O)O)c2C(C)CCC)cc1
InChIInChI=1S/C23H27FO2/c1-4-6-11-21(24)18-14-12-17(13-15-18)19-9-7-10-20(23(25)26)22(19)16(3)8-5-2/h7,9-16H,4-6,8H2,1-3H3,(H,25,26)/b21-11+
InChIKeyVRPRRZLUQILBIC-SRZZPIQSSA-N
MW354.47 g/mol
LogP7.07
Rot. Bonds8

About 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid

3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid (PubChem CID 70030268) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid
PubChem CID70030268
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Name3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid
SMILESCCC/C=C(/F)c1ccc(-c2cccc(C(=O)O)c2C(C)CCC)cc1
InChIInChI=1S/C23H27FO2/c1-4-6-11-21(24)18-14-12-17(13-15-18)19-9-7-10-20(23(25)26)22(19)16(3)8-5-2/h7,9-16H,4-6,8H2,1-3H3,(H,25,26)/b21-11+
InChIKeyVRPRRZLUQILBIC-SRZZPIQSSA-N
XLogP7.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid?
The IUPAC name of 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid (CID 70030268) is 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid.
What is the SMILES notation for 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid?
The canonical SMILES for 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid is CCC/C=C(/F)c1ccc(-c2cccc(C(=O)O)c2C(C)CCC)cc1.
What is the InChIKey of 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid?
The InChIKey is VRPRRZLUQILBIC-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H27FO2/c1-4-6-11-21(24)18-14-12-17(13-15-18)19-9-7-10-20(23(25)26)22(19)16(3)8-5-2/h7,9-16H,4-6,8H2,1-3H3,(H,25,26)/b21-11+.
What are the key properties of 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid?
3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid has a molecular weight of 354.47 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid is sourced from PubChem (CID 70030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).