acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol

C30H44N2O3 — CID 143116038

IUPACacetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol
SMILESC#C.C/C=C(\C)c1cnc(/C=C/c2ccc(OC)cc2)[nH]1.C/C=C/O.C=CC.C=CCC=O.CC
InChIInChI=1S/C16H18N2O.C4H6O.C3H6O.C3H6.C2H6.C2H2/c1-4-12(2)15-11-17-16(18-15)10-7-13-5-8-14(19-3)9-6-13;1-2-3-4-5;1-2-3-4;1-3-2;2*1-2/h4-11H,1-3H3,(H,17,18);2,4H,1,3H2;2-4H,1H3;3H,1H2,2H3;1-2H3;1-2H/b10-7+,12-4+;;3-2+;;;
InChIKeyITRCQPOUKCNIBS-FSEFSLLPSA-N
MW480.69 g/mol
LogP8.32
Rot. Bonds6

About acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol

acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol (PubChem CID 143116038) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol.

Molecular Properties

Compound Nameacetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol
PubChem CID143116038
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Nameacetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol
SMILESC#C.C/C=C(\C)c1cnc(/C=C/c2ccc(OC)cc2)[nH]1.C/C=C/O.C=CC.C=CCC=O.CC
InChIInChI=1S/C16H18N2O.C4H6O.C3H6O.C3H6.C2H6.C2H2/c1-4-12(2)15-11-17-16(18-15)10-7-13-5-8-14(19-3)9-6-13;1-2-3-4-5;1-2-3-4;1-3-2;2*1-2/h4-11H,1-3H3,(H,17,18);2,4H,1,3H2;2-4H,1H3;3H,1H2,2H3;1-2H3;1-2H/b10-7+,12-4+;;3-2+;;;
InChIKeyITRCQPOUKCNIBS-FSEFSLLPSA-N
XLogP8.32
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol with MolForge

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Related Compounds

5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole
CID 143116039
(3Z,5E)-5-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazol-5-yl]octa-3,5,7-trienal
CID 142933508
5-[(Z)-2,3-difluoroprop-1-enyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole
CID 142933621
6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazo[4,5-b]pyridine
CID 12621816
6-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine-3-carbaldehyde
CID 102160663
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-methoxy-4-prop-1-enylbenzene
CID 67322568
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
ethane;[4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]phenyl] 2-methylidenebutanoate;2-methylprop-2-enal
CID 144736968

Frequently Asked Questions

What is the IUPAC name of acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol?
The IUPAC name of acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol (CID 143116038) is acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol.
What is the SMILES notation for acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol?
The canonical SMILES for acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol is C#C.C/C=C(\C)c1cnc(/C=C/c2ccc(OC)cc2)[nH]1.C/C=C/O.C=CC.C=CCC=O.CC.
What is the InChIKey of acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol?
The InChIKey is ITRCQPOUKCNIBS-FSEFSLLPSA-N. The full InChI is InChI=1S/C16H18N2O.C4H6O.C3H6O.C3H6.C2H6.C2H2/c1-4-12(2)15-11-17-16(18-15)10-7-13-5-8-14(19-3)9-6-13;1-2-3-4-5;1-2-3-4;1-3-2;2*1-2/h4-11H,1-3H3,(H,17,18);2,4H,1,3H2;2-4H,1H3;3H,1H2,2H3;1-2H3;1-2H/b10-7+,12-4+;;3-2+;;;.
What are the key properties of acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol?
acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol has a molecular weight of 480.69 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;but-3-enal;5-[(E)-but-2-en-2-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-imidazole;ethane;prop-1-ene;(E)-prop-1-en-1-ol is sourced from PubChem (CID 143116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).