methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate

C26H34FN3O2 — CID 156843955

IUPACmethyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate
SMILESC/C=C\C=C/C(CC)=N/C(=C\C)C(=O)NC(C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC
InChIInChI=1S/C26H34FN3O2/c1-8-11-12-16-22(9-2)29-23(10-3)25(31)28-19(6)26(32-7)30-24(18(4)5)20-14-13-15-21(27)17-20/h8,10-17,19H,9H2,1-7H3,(H,28,31)/b11-8-,16-12-,23-10-,29-22+,30-26-
InChIKeyIALMSHQYZDJRMQ-AWCYZKMYSA-N
MW439.58 g/mol
LogP6.01
Rot. Bonds9

About methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate

methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate (PubChem CID 156843955) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate
PubChem CID156843955
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Namemethyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate
SMILESC/C=C\C=C/C(CC)=N/C(=C\C)C(=O)NC(C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC
InChIInChI=1S/C26H34FN3O2/c1-8-11-12-16-22(9-2)29-23(10-3)25(31)28-19(6)26(32-7)30-24(18(4)5)20-14-13-15-21(27)17-20/h8,10-17,19H,9H2,1-7H3,(H,28,31)/b11-8-,16-12-,23-10-,29-22+,30-26-
InChIKeyIALMSHQYZDJRMQ-AWCYZKMYSA-N
XLogP6.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate with MolForge

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Related Compounds

methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156844056
methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
CID 156843960
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
2-(ethylamino)-1-(3-fluorophenyl)propan-1-one
CID 91696120
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
methyl 3-fluorobenzoate
CID 521184
(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
CID 103447329
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146
[(3-fluorophenyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylideneamino]methylidene]azanide;uranium(2+)
CID 155718607
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate (CID 156843955) is methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate is C/C=C\C=C/C(CC)=N/C(=C\C)C(=O)NC(C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate?
The InChIKey is IALMSHQYZDJRMQ-AWCYZKMYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-8-11-12-16-22(9-2)29-23(10-3)25(31)28-19(6)26(32-7)30-24(18(4)5)20-14-13-15-21(27)17-20/h8,10-17,19H,9H2,1-7H3,(H,28,31)/b11-8-,16-12-,23-10-,29-22+,30-26-.
What are the key properties of methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate?
methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate has a molecular weight of 439.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate is sourced from PubChem (CID 156843955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).