[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C44H34F12O10 — CID 89021161

IUPAC[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C44H34F12O10/c1-3-33(57)63-23-7-5-21-61-27-13-9-25(10-14-27)39(59)65-28-15-11-26(12-16-28)40(60)66-32-20-18-30(36(42(48,49)50)38(32)44(54,55)56)29-17-19-31(62-22-6-8-24-64-34(58)4-2)37(43(51,52)53)35(29)41(45,46)47/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyYAOJDRJJRTULEQ-UHFFFAOYSA-N
MW950.72 g/mol
LogP11.64
Rot. Bonds19

About [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 89021161) has the molecular formula C44H34F12O10 and a molecular weight of 950.72 g/mol. Its IUPAC name is [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID89021161
Molecular FormulaC44H34F12O10
Molecular Weight950.72 g/mol
Exact Mass950.20
IUPAC Name[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C44H34F12O10/c1-3-33(57)63-23-7-5-21-61-27-13-9-25(10-14-27)39(59)65-28-15-11-26(12-16-28)40(60)66-32-20-18-30(36(42(48,49)50)38(32)44(54,55)56)29-17-19-31(62-22-6-8-24-64-34(58)4-2)37(43(51,52)53)35(29)41(45,46)47/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyYAOJDRJJRTULEQ-UHFFFAOYSA-N
XLogP11.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.72
LogP ≤ 511.64
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 [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 89021161) is [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is YAOJDRJJRTULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F12O10/c1-3-33(57)63-23-7-5-21-61-27-13-9-25(10-14-27)39(59)65-28-15-11-26(12-16-28)40(60)66-32-20-18-30(36(42(48,49)50)38(32)44(54,55)56)29-17-19-31(62-22-6-8-24-64-34(58)4-2)37(43(51,52)53)35(29)41(45,46)47/h3-4,9-20H,1-2,5-8,21-24H2.
What are the key properties of [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 950.72 g/mol, XLogP of 11.64, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 89021161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).