4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide

C16H20N2O3 — CID 170572756

IUPAC4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide
SMILESC=C/C=C\C1=C(C=C)CN(C(C)CCC(=O)NC=O)C1=O
InChIInChI=1S/C16H20N2O3/c1-4-6-7-14-13(5-2)10-18(16(14)21)12(3)8-9-15(20)17-11-19/h4-7,11-12H,1-2,8-10H2,3H3,(H,17,19,20)/b7-6-
InChIKeySLWRXFWTXBFUNE-SREVYHEPSA-N
MW288.35 g/mol
LogP1.49
Rot. Bonds8

About 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide

4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide (PubChem CID 170572756) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide
PubChem CID170572756
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide
SMILESC=C/C=C\C1=C(C=C)CN(C(C)CCC(=O)NC=O)C1=O
InChIInChI=1S/C16H20N2O3/c1-4-6-7-14-13(5-2)10-18(16(14)21)12(3)8-9-15(20)17-11-19/h4-7,11-12H,1-2,8-10H2,3H3,(H,17,19,20)/b7-6-
InChIKeySLWRXFWTXBFUNE-SREVYHEPSA-N
XLogP1.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-5-methyl-1,3-dioxocyclohepta[c]pyrrol-2-yl)-N-formylpentanamide
CID 170701593
4-[3-ethenyl-4-(1-fluoroethenyl)-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
CID 178055695
4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
CID 169229012
3-ethenyl-1-[(3S)-piperidin-3-yl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
CID 126685059
3-ethenyl-1-piperidin-3-yl-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
CID 134312182
N-acetyl-3-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,5-dioxopyrrol-1-yl]pentanamide
CID 137545134
4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal
CID 142368957
3-methyl-1-(2-piperidin-4-ylidenepropyl)-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
CID 143028218
(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one
CID 143331335
N-formyl-5-(methylamino)-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 144191683
(2E)-N-[1-(dimethylamino)pentan-3-yl]-2-ethylidene-4-methyl-3-methylidenepent-4-enamide;ethene;molecular hydrogen
CID 144436207
ethane;1-piperidin-3-yl-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-dione
CID 144582351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide?
The IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide (CID 170572756) is 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide?
The canonical SMILES for 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide is C=C/C=C\C1=C(C=C)CN(C(C)CCC(=O)NC=O)C1=O.
What is the InChIKey of 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide?
The InChIKey is SLWRXFWTXBFUNE-SREVYHEPSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-6-7-14-13(5-2)10-18(16(14)21)12(3)8-9-15(20)17-11-19/h4-7,11-12H,1-2,8-10H2,3H3,(H,17,19,20)/b7-6-.
What are the key properties of 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide?
4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide has a molecular weight of 288.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide is sourced from PubChem (CID 170572756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).