(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide

C26H33F2N3O6 — CID 170312000

IUPAC(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide
SMILESC=C(/C=C1/CN(C(CCC=O)C(=O)NC)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C(=C)OCCOC
InChIInChI=1S/C26H33F2N3O6/c1-17(14-21-16-31(24(34)20(21)4)22(8-7-11-32)23(33)29-5)15-30-25(35)26(27,28)18(2)9-10-19(3)37-13-12-36-6/h9-11,14,22H,1-4,7-8,12-13,15-16H2,5-6H3,(H,29,33)(H,30,35)/b10-9-,21-14-
InChIKeyIVYWBRJLEFPBMV-QCEDMBBGSA-N
MW521.56 g/mol
LogP2.00
Rot. Bonds16

About (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide

(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide (PubChem CID 170312000) has the molecular formula C26H33F2N3O6 and a molecular weight of 521.56 g/mol. Its IUPAC name is (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide.

Molecular Properties

Compound Name(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide
PubChem CID170312000
Molecular FormulaC26H33F2N3O6
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide
SMILESC=C(/C=C1/CN(C(CCC=O)C(=O)NC)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C(=C)OCCOC
InChIInChI=1S/C26H33F2N3O6/c1-17(14-21-16-31(24(34)20(21)4)22(8-7-11-32)23(33)29-5)15-30-25(35)26(27,28)18(2)9-10-19(3)37-13-12-36-6/h9-11,14,22H,1-4,7-8,12-13,15-16H2,5-6H3,(H,29,33)(H,30,35)/b10-9-,21-14-
InChIKeyIVYWBRJLEFPBMV-QCEDMBBGSA-N
XLogP2.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide?
The IUPAC name of (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide (CID 170312000) is (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide.
What is the SMILES notation for (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide?
The canonical SMILES for (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide is C=C(/C=C1/CN(C(CCC=O)C(=O)NC)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C(=C)OCCOC.
What is the InChIKey of (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide?
The InChIKey is IVYWBRJLEFPBMV-QCEDMBBGSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-17(14-21-16-31(24(34)20(21)4)22(8-7-11-32)23(33)29-5)15-30-25(35)26(27,28)18(2)9-10-19(3)37-13-12-36-6/h9-11,14,22H,1-4,7-8,12-13,15-16H2,5-6H3,(H,29,33)(H,30,35)/b10-9-,21-14-.
What are the key properties of (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide?
(4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide has a molecular weight of 521.56 g/mol, XLogP of 2.00, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,2-difluoro-6-(2-methoxyethoxy)-N-[2-[(E)-[1-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidenehepta-4,6-dienamide is sourced from PubChem (CID 170312000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).