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

C25H40ClFN2O5 — CID 142585806

IUPACN-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
SMILESC=C.C=C(/C=C(/CCC)C(=C)OC)OC.C=C(CC)NC(=O)CO/C=C/C(F)=C/Cl.CNC=O
InChIInChI=1S/C11H18O2.C10H13ClFNO2.C2H5NO.C2H4/c1-6-7-11(10(3)13-5)8-9(2)12-4;1-3-8(2)13-10(14)7-15-5-4-9(12)6-11;1-3-2-4;1-2/h8H,2-3,6-7H2,1,4-5H3;4-6H,2-3,7H2,1H3,(H,13,14);2H,1H3,(H,3,4);1-2H2/b11-8-;5-4+,9-6-;;
InChIKeyQMULEGHTCTUWRI-QSSALPMPSA-N
MW503.06 g/mol
LogP5.80
Rot. Bonds13

About 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

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 (PubChem CID 142585806) has the molecular formula C25H40ClFN2O5 and a molecular weight of 503.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID142585806
Molecular FormulaC25H40ClFN2O5
Molecular Weight503.06 g/mol
Exact Mass502.26
IUPAC NameN-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
SMILESC=C.C=C(/C=C(/CCC)C(=C)OC)OC.C=C(CC)NC(=O)CO/C=C/C(F)=C/Cl.CNC=O
InChIInChI=1S/C11H18O2.C10H13ClFNO2.C2H5NO.C2H4/c1-6-7-11(10(3)13-5)8-9(2)12-4;1-3-8(2)13-10(14)7-15-5-4-9(12)6-11;1-3-2-4;1-2/h8H,2-3,6-7H2,1,4-5H3;4-6H,2-3,7H2,1H3,(H,13,14);2H,1H3,(H,3,4);1-2H2/b11-8-;5-4+,9-6-;;
InChIKeyQMULEGHTCTUWRI-QSSALPMPSA-N
XLogP5.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.06
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
(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
N-but-1-en-2-ylbutanamide
CID 159787043
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
(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
CID 145122260
ethene;(3Z,7E,11Z)-7-fluoro-2-methoxy-4-(2-methoxyethyl)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
CID 145122387
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
2-methoxydec-1-en-3-one
CID 131862503
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
ethane;methane;N-methoxymethanamine;N-methylformamide;propanamide
CID 162147602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.C=C(/C=C(/CCC)C(=C)OC)OC.C=C(CC)NC(=O)CO/C=C/C(F)=C/Cl.CNC=O.
What is the InChIKey of 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?
The InChIKey is QMULEGHTCTUWRI-QSSALPMPSA-N. The full InChI is InChI=1S/C11H18O2.C10H13ClFNO2.C2H5NO.C2H4/c1-6-7-11(10(3)13-5)8-9(2)12-4;1-3-8(2)13-10(14)7-15-5-4-9(12)6-11;1-3-2-4;1-2/h8H,2-3,6-7H2,1,4-5H3;4-6H,2-3,7H2,1H3,(H,13,14);2H,1H3,(H,3,4);1-2H2/b11-8-;5-4+,9-6-;;.
What are the key properties of 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?
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 has a molecular weight of 503.06 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142585806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).