(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide

C24H27F2N3O6 — CID 170312227

IUPAC(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide
SMILESC=C/C=C(/OCCO)C(=C)C(F)(F)C(=O)NC/C=C/C1=C(C=C)C(=O)N(C2CCC(=O)NC2=O)C1
InChIInChI=1S/C24H27F2N3O6/c1-4-7-19(35-13-12-30)15(3)24(25,26)23(34)27-11-6-8-16-14-29(22(33)17(16)5-2)18-9-10-20(31)28-21(18)32/h4-8,18,30H,1-3,9-14H2,(H,27,34)(H,28,31,32)/b8-6+,19-7+
InChIKeyYUUIGMYZHIXLPI-DFMKUSTKSA-N
MW491.49 g/mol
LogP1.06
Rot. Bonds12

About (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide

(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide (PubChem CID 170312227) has the molecular formula C24H27F2N3O6 and a molecular weight of 491.49 g/mol. Its IUPAC name is (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide.

Molecular Properties

Compound Name(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide
PubChem CID170312227
Molecular FormulaC24H27F2N3O6
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC Name(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide
SMILESC=C/C=C(/OCCO)C(=C)C(F)(F)C(=O)NC/C=C/C1=C(C=C)C(=O)N(C2CCC(=O)NC2=O)C1
InChIInChI=1S/C24H27F2N3O6/c1-4-7-19(35-13-12-30)15(3)24(25,26)23(34)27-11-6-8-16-14-29(22(33)17(16)5-2)18-9-10-20(31)28-21(18)32/h4-8,18,30H,1-3,9-14H2,(H,27,34)(H,28,31,32)/b8-6+,19-7+
InChIKeyYUUIGMYZHIXLPI-DFMKUSTKSA-N
XLogP1.06
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide?
The IUPAC name of (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide (CID 170312227) is (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide.
What is the SMILES notation for (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide?
The canonical SMILES for (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide is C=C/C=C(/OCCO)C(=C)C(F)(F)C(=O)NC/C=C/C1=C(C=C)C(=O)N(C2CCC(=O)NC2=O)C1.
What is the InChIKey of (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide?
The InChIKey is YUUIGMYZHIXLPI-DFMKUSTKSA-N. The full InChI is InChI=1S/C24H27F2N3O6/c1-4-7-19(35-13-12-30)15(3)24(25,26)23(34)27-11-6-8-16-14-29(22(33)17(16)5-2)18-9-10-20(31)28-21(18)32/h4-8,18,30H,1-3,9-14H2,(H,27,34)(H,28,31,32)/b8-6+,19-7+.
What are the key properties of (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide?
(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide has a molecular weight of 491.49 g/mol, XLogP of 1.06, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide is sourced from PubChem (CID 170312227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).