(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene

C20H28ClFN2O4 — CID 142586327

IUPAC(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene
SMILESC=C.C=C(CCNC(=O)/C=C/C(=C)OC)NC(=O)CO/C=C/C=C/Cl.C=CF
InChIInChI=1S/C16H21ClN2O4.C2H3F.C2H4/c1-13(19-16(21)12-23-11-5-4-9-17)8-10-18-15(20)7-6-14(2)22-3;1-2-3;1-2/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,18,20)(H,19,21);2H,1H2;1-2H2/b7-6+,9-4+,11-5+;;
InChIKeyVJNDRDGSYVQADL-NBLLLTSZSA-N
MW414.91 g/mol
LogP4.02
Rot. Bonds11

About (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene

(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene (PubChem CID 142586327) has the molecular formula C20H28ClFN2O4 and a molecular weight of 414.91 g/mol. Its IUPAC name is (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene.

Molecular Properties

Compound Name(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene
PubChem CID142586327
Molecular FormulaC20H28ClFN2O4
Molecular Weight414.91 g/mol
Exact Mass414.17
IUPAC Name(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene
SMILESC=C.C=C(CCNC(=O)/C=C/C(=C)OC)NC(=O)CO/C=C/C=C/Cl.C=CF
InChIInChI=1S/C16H21ClN2O4.C2H3F.C2H4/c1-13(19-16(21)12-23-11-5-4-9-17)8-10-18-15(20)7-6-14(2)22-3;1-2-3;1-2/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,18,20)(H,19,21);2H,1H2;1-2H2/b7-6+,9-4+,11-5+;;
InChIKeyVJNDRDGSYVQADL-NBLLLTSZSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-1-en-2-yl-2-[(1E,3Z)-4-chloro-3-fluorobuta-1,3-dienoxy]acetamide;ethene;(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene;N-methylformamide
CID 142585806
4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide
CID 167013080
(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
CID 138632706
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide
CID 167012937
methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate
CID 58159323
2-[(1E)-buta-1,3-dienoxy]-N'-ethylacetohydrazide
CID 166753302
4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide
CID 170084456
N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
CID 170001069
6-chlorohexa-1,3,5-trienyl acetate
CID 174570598
2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926423
4-chloro-N-[2-[(2-methoxyacetyl)amino]ethyl]butanamide
CID 108574582
N-[4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]but-1-en-2-yl]-5-methylpyridine-3-carboxamide
CID 170000937

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene?
The IUPAC name of (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene (CID 142586327) is (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene.
What is the SMILES notation for (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene?
The canonical SMILES for (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene is C=C.C=C(CCNC(=O)/C=C/C(=C)OC)NC(=O)CO/C=C/C=C/Cl.C=CF.
What is the InChIKey of (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene?
The InChIKey is VJNDRDGSYVQADL-NBLLLTSZSA-N. The full InChI is InChI=1S/C16H21ClN2O4.C2H3F.C2H4/c1-13(19-16(21)12-23-11-5-4-9-17)8-10-18-15(20)7-6-14(2)22-3;1-2-3;1-2/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,18,20)(H,19,21);2H,1H2;1-2H2/b7-6+,9-4+,11-5+;;.
What are the key properties of (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene?
(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene has a molecular weight of 414.91 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene is sourced from PubChem (CID 142586327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).