4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C48H54F2O3 — CID 130417217

IUPAC4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCOC(=O)CCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C48H54F2O3/c1-8-11-32-13-18-35(19-14-32)37-22-24-40(43(49)30-37)38-23-25-39(44(50)31-38)36-20-15-33(16-21-36)12-9-10-27-53-45(51)26-17-34-28-41(47(2,3)4)46(52)42(29-34)48(5,6)7/h13-16,18-25,28-31,52H,8-12,17,26-27H2,1-7H3
InChIKeyQPTGGQOLNLIEIP-UHFFFAOYSA-N
MW716.95 g/mol
LogP12.72
Rot. Bonds13

About 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 130417217) has the molecular formula C48H54F2O3 and a molecular weight of 716.95 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID130417217
Molecular FormulaC48H54F2O3
Molecular Weight716.95 g/mol
Exact Mass716.40
IUPAC Name4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCOC(=O)CCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C48H54F2O3/c1-8-11-32-13-18-35(19-14-32)37-22-24-40(43(49)30-37)38-23-25-39(44(50)31-38)36-20-15-33(16-21-36)12-9-10-27-53-45(51)26-17-34-28-41(47(2,3)4)46(52)42(29-34)48(5,6)7/h13-16,18-25,28-31,52H,8-12,17,26-27H2,1-7H3
InChIKeyQPTGGQOLNLIEIP-UHFFFAOYSA-N
XLogP12.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 130417217) is 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCOC(=O)CCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is QPTGGQOLNLIEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2O3/c1-8-11-32-13-18-35(19-14-32)37-22-24-40(43(49)30-37)38-23-25-39(44(50)31-38)36-20-15-33(16-21-36)12-9-10-27-53-45(51)26-17-34-28-41(47(2,3)4)46(52)42(29-34)48(5,6)7/h13-16,18-25,28-31,52H,8-12,17,26-27H2,1-7H3.
What are the key properties of 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 716.95 g/mol, XLogP of 12.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]phenyl]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 130417217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).