[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid

C19H21BN2O2 — CID 174083145

IUPAC[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/N=C(\C=N\C=C)c1cccc(C(/C=C(\C=C)B(O)O)=C/C)c1
InChIInChI=1S/C19H21BN2O2/c1-5-15(13-18(6-2)20(23)24)16-10-9-11-17(12-16)19(22-8-4)14-21-7-3/h5-14,23-24H,2-4H2,1H3/b15-5+,18-13+,21-14+,22-19+
InChIKeyIOFIHWBYSVSMTB-RQHWWMAYSA-N
MW320.20 g/mol
LogP3.36
Rot. Bonds8

About [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid

[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid (PubChem CID 174083145) has the molecular formula C19H21BN2O2 and a molecular weight of 320.20 g/mol. Its IUPAC name is [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid
PubChem CID174083145
Molecular FormulaC19H21BN2O2
Molecular Weight320.20 g/mol
Exact Mass320.17
IUPAC Name[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/N=C(\C=N\C=C)c1cccc(C(/C=C(\C=C)B(O)O)=C/C)c1
InChIInChI=1S/C19H21BN2O2/c1-5-15(13-18(6-2)20(23)24)16-10-9-11-17(12-16)19(22-8-4)14-21-7-3/h5-14,23-24H,2-4H2,1H3/b15-5+,18-13+,21-14+,22-19+
InChIKeyIOFIHWBYSVSMTB-RQHWWMAYSA-N
XLogP3.36
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
(Z)-N-ethenyl-1-phenylbut-2-en-1-imine
CID 130193571
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
(2Z,3E)-2-ethylidene-N,4-dimethyl-3-[[1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethylideneamino]methylidene]pent-4-en-1-imine
CID 146245607
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
(1E)-N,N-dimethyl-2-(3-prop-1-en-2-ylphenyl)buta-1,3-dien-1-amine
CID 145086695
(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine
CID 145087043
[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid
CID 147844046
3-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-(methylideneamino)methylidene]-N'-methylbenzenecarboximidamide
CID 144989732
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
(1E)-2-[3-[1-[[(Z,3Z)-3-ethylidene-4-(methyliminomethyl)hex-4-en-2-ylidene]amino]ethenyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
CID 145086693
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid?
The IUPAC name of [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid (CID 174083145) is [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid.
What is the SMILES notation for [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid?
The canonical SMILES for [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid is C=C/N=C(\C=N\C=C)c1cccc(C(/C=C(\C=C)B(O)O)=C/C)c1.
What is the InChIKey of [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid?
The InChIKey is IOFIHWBYSVSMTB-RQHWWMAYSA-N. The full InChI is InChI=1S/C19H21BN2O2/c1-5-15(13-18(6-2)20(23)24)16-10-9-11-17(12-16)19(22-8-4)14-21-7-3/h5-14,23-24H,2-4H2,1H3/b15-5+,18-13+,21-14+,22-19+.
What are the key properties of [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid?
[(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid has a molecular weight of 320.20 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-[3-[N-ethenyl-C-(ethenyliminomethyl)carbonimidoyl]phenyl]hepta-1,3,5-trien-3-yl]boronic acid is sourced from PubChem (CID 174083145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).