[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate

C50H48F2O4 — CID 59046670

IUPAC[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(-c4ccc(CCCCC)cc4F)cc3)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C50H48F2O4/c1-3-5-9-15-35-21-31-43(45(51)33-35)37-23-27-41(28-24-37)49(53)55-47(39-17-11-7-12-18-39)48(40-19-13-8-14-20-40)56-50(54)42-29-25-38(26-30-42)44-32-22-36(34-46(44)52)16-10-6-4-2/h7-8,11-14,17-34,47-48H,3-6,9-10,15-16H2,1-2H3/t47-,48-/m1/s1
InChIKeyAZPHNSIBRMAPQM-URZIEALYSA-N
MW750.93 g/mol
LogP13.26
Rot. Bonds17

About [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate

[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate (PubChem CID 59046670) has the molecular formula C50H48F2O4 and a molecular weight of 750.93 g/mol. Its IUPAC name is [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
PubChem CID59046670
Molecular FormulaC50H48F2O4
Molecular Weight750.93 g/mol
Exact Mass750.35
IUPAC Name[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(-c4ccc(CCCCC)cc4F)cc3)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C50H48F2O4/c1-3-5-9-15-35-21-31-43(45(51)33-35)37-23-27-41(28-24-37)49(53)55-47(39-17-11-7-12-18-39)48(40-19-13-8-14-20-40)56-50(54)42-29-25-38(26-30-42)44-32-22-36(34-46(44)52)16-10-6-4-2/h7-8,11-14,17-34,47-48H,3-6,9-10,15-16H2,1-2H3/t47-,48-/m1/s1
InChIKeyAZPHNSIBRMAPQM-URZIEALYSA-N
XLogP13.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999
4-[2-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-ethyl]-benzoic acid ethyl ester
CID 44301247
[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate
CID 46880156
Ethylene Terephthalate Cyclic Trimer
CID 15089684
Benzoic acid, 4-(trans-4-pentylcyclohexyl)-, trans-4-propylcyclohexyl ester
CID 175349
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
Methyl 2-fluoro-5-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 72206356
1-Methylethyl [1,1'-biphenyl]-4-carboxylate
CID 52448721

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The IUPAC name of [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate (CID 59046670) is [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate.
What is the SMILES notation for [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The canonical SMILES for [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(-c4ccc(CCCCC)cc4F)cc3)c3ccccc3)cc2)c(F)c1.
What is the InChIKey of [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The InChIKey is AZPHNSIBRMAPQM-URZIEALYSA-N. The full InChI is InChI=1S/C50H48F2O4/c1-3-5-9-15-35-21-31-43(45(51)33-35)37-23-27-41(28-24-37)49(53)55-47(39-17-11-7-12-18-39)48(40-19-13-8-14-20-40)56-50(54)42-29-25-38(26-30-42)44-32-22-36(34-46(44)52)16-10-6-4-2/h7-8,11-14,17-34,47-48H,3-6,9-10,15-16H2,1-2H3/t47-,48-/m1/s1.
What are the key properties of [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate has a molecular weight of 750.93 g/mol, XLogP of 13.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate is sourced from PubChem (CID 59046670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).