N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C22H28N2O5 — CID 58219011

IUPACN-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\CC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C22H28N2O5/c1-3-4-6-11-20(26)23-12-14-28-15-13-24-21(27)18-16-19(25)22(2,29-18)17-9-7-5-8-10-17/h4-10,16H,3,11-15H2,1-2H3,(H,23,26)(H,24,27)/b6-4-
InChIKeyISULFTZLAGVCBE-XQRVVYSFSA-N
MW400.48 g/mol
LogP1.99
Rot. Bonds11

About N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 58219011) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID58219011
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\CC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C22H28N2O5/c1-3-4-6-11-20(26)23-12-14-28-15-13-24-21(27)18-16-19(25)22(2,29-18)17-9-7-5-8-10-17/h4-10,16H,3,11-15H2,1-2H3,(H,23,26)(H,24,27)/b6-4-
InChIKeyISULFTZLAGVCBE-XQRVVYSFSA-N
XLogP1.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 58219011) is N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CC/C=C\CC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is ISULFTZLAGVCBE-XQRVVYSFSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-4-6-11-20(26)23-12-14-28-15-13-24-21(27)18-16-19(25)22(2,29-18)17-9-7-5-8-10-17/h4-10,16H,3,11-15H2,1-2H3,(H,23,26)(H,24,27)/b6-4-.
What are the key properties of N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 58219011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).