4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid

C30H33FO4 — CID 139666010

IUPAC4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3F)cc2)cc1
InChIInChI=1S/C30H33FO4/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)30(34)35-28-20-19-26(29(32)33)21-27(28)31/h11-21H,2-10H2,1H3,(H,32,33)
InChIKeyKACUNEYMEWSLMI-UHFFFAOYSA-N
MW476.59 g/mol
LogP8.09
Rot. Bonds13

About 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid

4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid (PubChem CID 139666010) has the molecular formula C30H33FO4 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
PubChem CID139666010
Molecular FormulaC30H33FO4
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3F)cc2)cc1
InChIInChI=1S/C30H33FO4/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)30(34)35-28-20-19-26(29(32)33)21-27(28)31/h11-21H,2-10H2,1H3,(H,32,33)
InChIKeyKACUNEYMEWSLMI-UHFFFAOYSA-N
XLogP8.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
4-(4-dodecylphenyl)benzoic acid
CID 3092136
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid?
The IUPAC name of 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid (CID 139666010) is 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid is CCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3F)cc2)cc1.
What is the InChIKey of 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid?
The InChIKey is KACUNEYMEWSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO4/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)30(34)35-28-20-19-26(29(32)33)21-27(28)31/h11-21H,2-10H2,1H3,(H,32,33).
What are the key properties of 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid?
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid has a molecular weight of 476.59 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid is sourced from PubChem (CID 139666010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).