propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate

C27H29FO2 — CID 142331753

IUPACpropyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C27H29FO2/c1-3-5-6-7-20-8-10-21(11-9-20)24-16-17-25(26(28)19-24)22-12-14-23(15-13-22)27(29)30-18-4-2/h8-17,19H,3-7,18H2,1-2H3
InChIKeyVBOMFGBLTGCDCN-UHFFFAOYSA-N
MW404.53 g/mol
LogP7.46
Rot. Bonds9

About propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate

propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate (PubChem CID 142331753) has the molecular formula C27H29FO2 and a molecular weight of 404.53 g/mol. Its IUPAC name is propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
PubChem CID142331753
Molecular FormulaC27H29FO2
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Namepropyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C27H29FO2/c1-3-5-6-7-20-8-10-21(11-9-20)24-16-17-25(26(28)19-24)22-12-14-23(15-13-22)27(29)30-18-4-2/h8-17,19H,3-7,18H2,1-2H3
InChIKeyVBOMFGBLTGCDCN-UHFFFAOYSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
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
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331671
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The IUPAC name of propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate (CID 142331753) is propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate.
What is the SMILES notation for propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The canonical SMILES for propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCC)cc3)c(F)c2)cc1.
What is the InChIKey of propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The InChIKey is VBOMFGBLTGCDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO2/c1-3-5-6-7-20-8-10-21(11-9-20)24-16-17-25(26(28)19-24)22-12-14-23(15-13-22)27(29)30-18-4-2/h8-17,19H,3-7,18H2,1-2H3.
What are the key properties of propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate has a molecular weight of 404.53 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate is sourced from PubChem (CID 142331753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).