methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate

C23H21FO2 — CID 142331656

IUPACmethyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2)cc1
InChIInChI=1S/C23H21FO2/c1-3-4-16-5-7-17(8-6-16)20-13-14-21(22(24)15-20)18-9-11-19(12-10-18)23(25)26-2/h5-15H,3-4H2,1-2H3
InChIKeyBBBPAEMNRIFIEL-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.90
Rot. Bonds5

About methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate

methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate (PubChem CID 142331656) has the molecular formula C23H21FO2 and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
PubChem CID142331656
Molecular FormulaC23H21FO2
Molecular Weight348.42 g/mol
Exact Mass348.15
IUPAC Namemethyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2)cc1
InChIInChI=1S/C23H21FO2/c1-3-4-16-5-7-17(8-6-16)20-13-14-21(22(24)15-20)18-9-11-19(12-10-18)23(25)26-2/h5-15H,3-4H2,1-2H3
InChIKeyBBBPAEMNRIFIEL-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate (CID 142331656) is methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate is CCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2)cc1.
What is the InChIKey of methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate?
The InChIKey is BBBPAEMNRIFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO2/c1-3-4-16-5-7-17(8-6-16)20-13-14-21(22(24)15-20)18-9-11-19(12-10-18)23(25)26-2/h5-15H,3-4H2,1-2H3.
What are the key properties of methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate?
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate has a molecular weight of 348.42 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate is sourced from PubChem (CID 142331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).