1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate

C44H58F4O5 — CID 91369151

IUPAC1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C44H58F4O5/c1-3-5-7-9-11-13-14-16-18-20-32-51-38-29-26-35(27-30-38)34-22-24-36(25-23-34)42(49)52-40-31-28-37(33-39(40)45)43(50)53-41(44(46,47)48)21-19-17-15-12-10-8-6-4-2/h22-31,33,41H,3-21,32H2,1-2H3
InChIKeySGCWNXRNLLDIGA-UHFFFAOYSA-N
MW742.94 g/mol
LogP13.63
Rot. Bonds26

About 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate

1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate (PubChem CID 91369151) has the molecular formula C44H58F4O5 and a molecular weight of 742.94 g/mol. Its IUPAC name is 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate.

Molecular Properties

Compound Name1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
PubChem CID91369151
Molecular FormulaC44H58F4O5
Molecular Weight742.94 g/mol
Exact Mass742.42
IUPAC Name1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C44H58F4O5/c1-3-5-7-9-11-13-14-16-18-20-32-51-38-29-26-35(27-30-38)34-22-24-36(25-23-34)42(49)52-40-31-28-37(33-39(40)45)43(50)53-41(44(46,47)48)21-19-17-15-12-10-8-6-4-2/h22-31,33,41H,3-21,32H2,1-2H3
InChIKeySGCWNXRNLLDIGA-UHFFFAOYSA-N
XLogP13.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 4-(phenylmethoxy)benzoate
CID 191414
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Pentylphenyl methoxybenzoate
CID 94486
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Benzyl benzoyloxybenzoate
CID 734597
Pentylphenyl octyloxybenzoate
CID 3016539
Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118871
Methylbutylphenyl octyloxybenzoate, (2S)-
CID 21118872
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The IUPAC name of 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate (CID 91369151) is 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate.
What is the SMILES notation for 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The canonical SMILES for 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The InChIKey is SGCWNXRNLLDIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F4O5/c1-3-5-7-9-11-13-14-16-18-20-32-51-38-29-26-35(27-30-38)34-22-24-36(25-23-34)42(49)52-40-31-28-37(33-39(40)45)43(50)53-41(44(46,47)48)21-19-17-15-12-10-8-6-4-2/h22-31,33,41H,3-21,32H2,1-2H3.
What are the key properties of 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate has a molecular weight of 742.94 g/mol, XLogP of 13.63, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorododecan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate is sourced from PubChem (CID 91369151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).