[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C43H40F3NO8 — CID 20591035

IUPAC[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)C(=O)C1C)C(F)(F)F
InChIInChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,27,31,37,40H,5,26H2,1-4H3/b24-10+,25-11+
InChIKeyXOLSNUJBQOXBER-JTZQCBLNSA-N
MW755.79 g/mol
LogP8.83
Rot. Bonds14

About [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 20591035) has the molecular formula C43H40F3NO8 and a molecular weight of 755.79 g/mol. Its IUPAC name is [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID20591035
Molecular FormulaC43H40F3NO8
Molecular Weight755.79 g/mol
Exact Mass755.27
IUPAC Name[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)C(=O)C1C)C(F)(F)F
InChIInChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,27,31,37,40H,5,26H2,1-4H3/b24-10+,25-11+
InChIKeyXOLSNUJBQOXBER-JTZQCBLNSA-N
XLogP8.83
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.79
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

1H-Pyrrole-2,5-dione, 1,1'-[(1-methylethylidene)bis(4,1-phenyleneoxy-4,1-phenylene)]bis-
CID 3086113
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11135300
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl phenylacetate
CID 3755762
1-(4-Methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]pyrrolidine-2,5-dione
CID 2876329
(2E)-3-(3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}phenyl)prop-2-enoic acid
CID 5348220
[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate
CID 162646753
1,1'-((2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene)bis(4,1-phenyleneoxy-4,1-phenylene))bis(1H-pyrrole-2,5-dione)
CID 10941443
[4-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-(4-methoxyphenyl)acetate
CID 169217111
4-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl benzoate (non-preferred name)
CID 2905826
3,5-dimethylphenyl 3-(1,3-dioxo-5-phenyloctahydro-2H-isoindol-2-yl)benzoate
CID 3583138
3,4-dimethylphenyl 3-(1,3-dioxo-5-phenyloctahydro-2H-isoindol-2-yl)benzoate
CID 3583139
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 2924863

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 20591035) is [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCC(CC(c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)C(=O)C1C)C(F)(F)F.
What is the InChIKey of [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XOLSNUJBQOXBER-JTZQCBLNSA-N. The full InChI is InChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,27,31,37,40H,5,26H2,1-4H3/b24-10+,25-11+.
What are the key properties of [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 755.79 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)pentyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 20591035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).