methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate

C23H28F2N2O2 — CID 156843971

IUPACmethyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C1CC1)C/N=C(/CNC(=O)c1cc(F)cc(F)c1)OC
InChIInChI=1S/C23H28F2N2O2/c1-4-6-16(10-18(7-5-2)17-8-9-17)14-26-22(29-3)15-27-23(28)19-11-20(24)13-21(25)12-19/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3,(H,27,28)/b6-4-,16-10+,18-7-,26-22-
InChIKeyBUYYPEDUJYHVHQ-ZRMQHFSMSA-N
MW402.49 g/mol
LogP4.99
Rot. Bonds9

About methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate

methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate (PubChem CID 156843971) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate.

Molecular Properties

Compound Namemethyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate
PubChem CID156843971
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Namemethyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C1CC1)C/N=C(/CNC(=O)c1cc(F)cc(F)c1)OC
InChIInChI=1S/C23H28F2N2O2/c1-4-6-16(10-18(7-5-2)17-8-9-17)14-26-22(29-3)15-27-23(28)19-11-20(24)13-21(25)12-19/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3,(H,27,28)/b6-4-,16-10+,18-7-,26-22-
InChIKeyBUYYPEDUJYHVHQ-ZRMQHFSMSA-N
XLogP4.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate with MolForge

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Related Compounds

4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide
CID 142280073
3,5-difluoro-N-(2-oxopropyl)benzamide
CID 64997120
3,5-difluoro-N-[2-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 99824173
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
3,5-difluoro-N-[2-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]benzamide
CID 110011782
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
3-bromo-N-[2-(cyclohexylamino)-2-oxoethyl]-5-fluorobenzamide
CID 110625264
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
methyl 3,5-difluorobenzoate
CID 2775360
ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate
CID 155718555
N-[2-[[cyano(cyclohexyl)methyl]amino]-2-oxoethyl]-3,5-difluorobenzamide
CID 86796436
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate?
The IUPAC name of methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate (CID 156843971) is methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate.
What is the SMILES notation for methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate?
The canonical SMILES for methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate is C/C=C\C(=C/C(=C/CC)C1CC1)C/N=C(/CNC(=O)c1cc(F)cc(F)c1)OC.
What is the InChIKey of methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate?
The InChIKey is BUYYPEDUJYHVHQ-ZRMQHFSMSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-4-6-16(10-18(7-5-2)17-8-9-17)14-26-22(29-3)15-27-23(28)19-11-20(24)13-21(25)12-19/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3,(H,27,28)/b6-4-,16-10+,18-7-,26-22-.
What are the key properties of methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate?
methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate has a molecular weight of 402.49 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate is sourced from PubChem (CID 156843971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).