[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate

C37H22F7NO9 — CID 146213821

IUPAC[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2c(F)c(F)c(OCCCC(F)(F)F)c(F)c2F)cc1)Oc1ccc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C37H22F7NO9/c38-30-29(31(39)33(41)34(32(30)40)51-19-1-18-37(42,43)44)36(50)54-24-9-2-20(3-10-24)4-17-28(48)52-23-11-5-21(6-12-23)35(49)53-25-13-7-22(8-14-25)45-26(46)15-16-27(45)47/h2-17H,1,18-19H2/b17-4+
InChIKeyMVEOXLUILOKMSX-HAVNEIBRSA-N
MW757.57 g/mol
LogP7.45
Rot. Bonds12

About [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate

[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 146213821) has the molecular formula C37H22F7NO9 and a molecular weight of 757.57 g/mol. Its IUPAC name is [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID146213821
Molecular FormulaC37H22F7NO9
Molecular Weight757.57 g/mol
Exact Mass757.12
IUPAC Name[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2c(F)c(F)c(OCCCC(F)(F)F)c(F)c2F)cc1)Oc1ccc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C37H22F7NO9/c38-30-29(31(39)33(41)34(32(30)40)51-19-1-18-37(42,43)44)36(50)54-24-9-2-20(3-10-24)4-17-28(48)52-23-11-5-21(6-12-23)35(49)53-25-13-7-22(8-14-25)45-26(46)15-16-27(45)47/h2-17H,1,18-19H2/b17-4+
InChIKeyMVEOXLUILOKMSX-HAVNEIBRSA-N
XLogP7.45
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate (CID 146213821) is [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate is O=C(/C=C/c1ccc(OC(=O)c2c(F)c(F)c(OCCCC(F)(F)F)c(F)c2F)cc1)Oc1ccc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is MVEOXLUILOKMSX-HAVNEIBRSA-N. The full InChI is InChI=1S/C37H22F7NO9/c38-30-29(31(39)33(41)34(32(30)40)51-19-1-18-37(42,43)44)36(50)54-24-9-2-20(3-10-24)4-17-28(48)52-23-11-5-21(6-12-23)35(49)53-25-13-7-22(8-14-25)45-26(46)15-16-27(45)47/h2-17H,1,18-19H2/b17-4+.
What are the key properties of [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 757.57 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonylphenoxy]-3-oxoprop-1-enyl]phenyl] 2,3,5,6-tetrafluoro-4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 146213821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).