1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole

C22H17BrN2O — CID 142553612

IUPAC1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole
SMILESC=C/C(=C\C=C/C)c1nc2oc3cc(-c4ccccc4)ccc3n2c1Br
InChIInChI=1S/C22H17BrN2O/c1-3-5-9-15(4-2)20-21(23)25-18-13-12-17(16-10-7-6-8-11-16)14-19(18)26-22(25)24-20/h3-14H,2H2,1H3/b5-3-,15-9+
InChIKeySFOFGPCYXMFNGH-WURXWAMFSA-N
MW405.30 g/mol
LogP6.66
Rot. Bonds4

About 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole

1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole (PubChem CID 142553612) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole
PubChem CID142553612
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole
SMILESC=C/C(=C\C=C/C)c1nc2oc3cc(-c4ccccc4)ccc3n2c1Br
InChIInChI=1S/C22H17BrN2O/c1-3-5-9-15(4-2)20-21(23)25-18-13-12-17(16-10-7-6-8-11-16)14-19(18)26-22(25)24-20/h3-14H,2H2,1H3/b5-3-,15-9+
InChIKeySFOFGPCYXMFNGH-WURXWAMFSA-N
XLogP6.66
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine
CID 171812706
5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753
6-[4-[2,3-bis(ethenyl)-5-phenylindol-1-yl]phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
CID 142313973
1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
CID 142815100
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
2,6-diphenyl-1-(9-phenylcarbazol-3-yl)imidazo[2,1-b][1,3]benzoxazole
CID 138539105
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
14-[4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazol-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508272
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
CID 144500959
5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
CID 155365137
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 145073918

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole?
The IUPAC name of 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole (CID 142553612) is 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole is C=C/C(=C\C=C/C)c1nc2oc3cc(-c4ccccc4)ccc3n2c1Br.
What is the InChIKey of 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole?
The InChIKey is SFOFGPCYXMFNGH-WURXWAMFSA-N. The full InChI is InChI=1S/C22H17BrN2O/c1-3-5-9-15(4-2)20-21(23)25-18-13-12-17(16-10-7-6-8-11-16)14-19(18)26-22(25)24-20/h3-14H,2H2,1H3/b5-3-,15-9+.
What are the key properties of 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole?
1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole has a molecular weight of 405.30 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 142553612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).