methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate

C23H20F2O2 — CID 142331543

IUPACmethyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2F)cc1
InChIInChI=1S/C23H20F2O2/c1-3-4-15-5-7-16(8-6-15)19-13-14-20(22(25)21(19)24)17-9-11-18(12-10-17)23(26)27-2/h5-14H,3-4H2,1-2H3
InChIKeyDJRVJEJGNSKXDB-UHFFFAOYSA-N
MW366.41 g/mol
LogP6.04
Rot. Bonds5

About methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate

methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate (PubChem CID 142331543) has the molecular formula C23H20F2O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
PubChem CID142331543
Molecular FormulaC23H20F2O2
Molecular Weight366.41 g/mol
Exact Mass366.14
IUPAC Namemethyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2F)cc1
InChIInChI=1S/C23H20F2O2/c1-3-4-15-5-7-16(8-6-15)19-13-14-20(22(25)21(19)24)17-9-11-18(12-10-17)23(26)27-2/h5-14H,3-4H2,1-2H3
InChIKeyDJRVJEJGNSKXDB-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
1-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331585
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate (CID 142331543) is methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate is CCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)c(F)c2F)cc1.
What is the InChIKey of methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate?
The InChIKey is DJRVJEJGNSKXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2O2/c1-3-4-15-5-7-16(8-6-15)19-13-14-20(22(25)21(19)24)17-9-11-18(12-10-17)23(26)27-2/h5-14H,3-4H2,1-2H3.
What are the key properties of methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate?
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate has a molecular weight of 366.41 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate is sourced from PubChem (CID 142331543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).