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

C37H30F12O8 — CID 89249967

IUPAC[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c3C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C37H30F12O8/c1-3-27(50)55-19-7-5-17-53-22-11-9-21(10-12-22)33(52)57-26-16-14-24(30(35(41,42)43)32(26)37(47,48)49)23-13-15-25(54-18-6-8-20-56-28(51)4-2)31(36(44,45)46)29(23)34(38,39)40/h3-4,9-16H,1-2,5-8,17-20H2
InChIKeyOHBMERDYPTVCFK-UHFFFAOYSA-N
MW830.61 g/mol
LogP10.42
Rot. Bonds17

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

[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 89249967) has the molecular formula C37H30F12O8 and a molecular weight of 830.61 g/mol. Its IUPAC name is [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID89249967
Molecular FormulaC37H30F12O8
Molecular Weight830.61 g/mol
Exact Mass830.17
IUPAC Name[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c3C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C37H30F12O8/c1-3-27(50)55-19-7-5-17-53-22-11-9-21(10-12-22)33(52)57-26-16-14-24(30(35(41,42)43)32(26)37(47,48)49)23-13-15-25(54-18-6-8-20-56-28(51)4-2)31(36(44,45)46)29(23)34(38,39)40/h3-4,9-16H,1-2,5-8,17-20H2
InChIKeyOHBMERDYPTVCFK-UHFFFAOYSA-N
XLogP10.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.61
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776217
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118880191
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 89249967) is [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C=C)c(C(F)(F)F)c3C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is OHBMERDYPTVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F12O8/c1-3-27(50)55-19-7-5-17-53-22-11-9-21(10-12-22)33(52)57-26-16-14-24(30(35(41,42)43)32(26)37(47,48)49)23-13-15-25(54-18-6-8-20-56-28(51)4-2)31(36(44,45)46)29(23)34(38,39)40/h3-4,9-16H,1-2,5-8,17-20H2.
What are the key properties of [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 830.61 g/mol, XLogP of 10.42, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 89249967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).