4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

C16H15N3O2 — CID 10265716

IUPAC4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCc2ccccc2)c1/C=C/c1ccco1
InChIInChI=1S/C16H15N3O2/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2/b9-8+,17-16-
InChIKeyQPRWDYARZCNPPN-MWVBEWJXSA-N
MW281.31 g/mol
LogP2.01
Rot. Bonds5

About 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (PubChem CID 10265716) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.

Molecular Properties

Compound Name4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
PubChem CID10265716
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCc2ccccc2)c1/C=C/c1ccco1
InChIInChI=1S/C16H15N3O2/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2/b9-8+,17-16-
InChIKeyQPRWDYARZCNPPN-MWVBEWJXSA-N
XLogP2.01
TPSA68.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
CID 10447110
4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride
CID 170909174
2-[(E)-4-phenylbut-1-enyl]furan
CID 169432346
4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
CID 10101407
2-[(E)-2-phenylethenyl]furan
CID 642118
2-[2-[2-[2-(furan-2-yl)ethenyl]phenyl]ethenyl]furan
CID 91360504
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450
(E)-2-(furan-2-yl)ethenethiol
CID 87339498
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 5209518
(4S)-4-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142833
2-[(Z)-2-naphthalen-1-ylethenyl]furan
CID 12649067

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The IUPAC name of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (CID 10265716) is 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.
What is the SMILES notation for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The canonical SMILES for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is [H]/N=c1\o[n-][n+](CCc2ccccc2)c1/C=C/c1ccco1.
What is the InChIKey of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The InChIKey is QPRWDYARZCNPPN-MWVBEWJXSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2/b9-8+,17-16-.
What are the key properties of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine has a molecular weight of 281.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is sourced from PubChem (CID 10265716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).