ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C51H48F6O10 — CID 142285754

IUPACethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC.O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H42F6O10.C2H6/c50-48(51,52)28-4-30-60-40-22-14-37(15-23-40)46(58)64-42-18-8-34(9-19-42)12-26-44(56)62-32-39(36-6-2-1-3-7-36)33-63-45(57)27-13-35-10-20-43(21-11-35)65-47(59)38-16-24-41(25-17-38)61-31-5-29-49(53,54)55;1-2/h1-3,6-27,39H,4-5,28-33H2;1-2H3/b26-12+,27-13+;
InChIKeyQDIDNTKNRSXPPA-DKXXZCGGSA-N
MW934.92 g/mol
LogP12.19
Rot. Bonds21

About ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 142285754) has the molecular formula C51H48F6O10 and a molecular weight of 934.92 g/mol. Its IUPAC name is ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Nameethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID142285754
Molecular FormulaC51H48F6O10
Molecular Weight934.92 g/mol
Exact Mass934.32
IUPAC Nameethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC.O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H42F6O10.C2H6/c50-48(51,52)28-4-30-60-40-22-14-37(15-23-40)46(58)64-42-18-8-34(9-19-42)12-26-44(56)62-32-39(36-6-2-1-3-7-36)33-63-45(57)27-13-35-10-20-43(21-11-35)65-47(59)38-16-24-41(25-17-38)61-31-5-29-49(53,54)55;1-2/h1-3,6-27,39H,4-5,28-33H2;1-2H3/b26-12+,27-13+;
InChIKeyQDIDNTKNRSXPPA-DKXXZCGGSA-N
XLogP12.19
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.92
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 142285754) is ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is CC.O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is QDIDNTKNRSXPPA-DKXXZCGGSA-N. The full InChI is InChI=1S/C49H42F6O10.C2H6/c50-48(51,52)28-4-30-60-40-22-14-37(15-23-40)46(58)64-42-18-8-34(9-19-42)12-26-44(56)62-32-39(36-6-2-1-3-7-36)33-63-45(57)27-13-35-10-20-43(21-11-35)65-47(59)38-16-24-41(25-17-38)61-31-5-29-49(53,54)55;1-2/h1-3,6-27,39H,4-5,28-33H2;1-2H3/b26-12+,27-13+;.
What are the key properties of ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 934.92 g/mol, XLogP of 12.19, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(E)-3-oxo-3-[2-phenyl-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 142285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).